property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001676084158863785998696 | 10016760841588637859986964208496966202571755199991501472693393666842293032561960696532523585584305587203628712257830898872356707374179491501257458691952786 | 2025-04-16T20:26:39 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -3,764.058013 | [
[
-3.5146386360365267,
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-0.7897735307192105
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[
0.9770357297806013,
1.1383801785870478,
-1.5087476168062346
],
[
2.5364068289754016,
2.5861232261004905,
2.2984542988382275
]
] | [] | null | null | null | null | null | null | 5.18262 | 3.866759 | null | CO_1002773353943982152315703 | 10027733539439821523157037507461084472435505613722672109158368214489606939607478314151139132404725075858426113839025939559354819686821971120325738493398832 | 8173013049455676364548884756787316875332135509761877735875152855828490681206110652337993079144146639503127176855703806049668846058914998921787969849701543 | [
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0.410258
],
[
0.349428,
0.360689,
0.242804
]
] | [
false,
false,
false
] | CHF | CFH | ABC | [
"C",
"F",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
6,
1,
9
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"SN2_131132"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001669364430717424479064 | 10016693644307174244790642700157736485576070301466884391552269261313559550533195117055022181286869092751688902666175194930191133002604284161302261599117666 | 2025-04-16T17:48:35 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -8,110.317573 | [
[
1.0290594350560405,
0.28170242481775465,
-0.3652812815632674
],
[
-1.0290167547403555,
-0.28168596975628574,
0.3652740824738747
]
] | [] | null | null | null | null | null | null | 1.127719 | 1.127696 | null | CO_2634402060311220929428261 | 2634402060311220929428261876395815171709738231330315471480537520111782223528021331184297953765756617885984667972888771188370973983911034578465799414193643 | 2634402060311220929428261876395815171709738231330315471480537520111782223528021331184297953765756617885984667972888771188370973983911034578465799414193643 | [
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] | [
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0.009985
],
[
1.490971,
0.408186,
-0.529214
]
] | [
false,
false,
false
] | HI | HI | AB | [
"H",
"I"
] | [
0.5,
0.5
] | [
53,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_259253",
"SN2_219191",
"SN2_223884"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001631864123790038083234 | 10016318641237900380832347625981446887001779883181743759104697209592425721646333259908002335402756473605999867086542677596805203559143499293325227015700075 | 2025-04-16T18:09:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -71,095.505885 | [
[
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0.07121750603763208
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[
1.5607512674755086,
0.5481839177767271,
0.33467743833436786
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[
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2.7058281418597496,
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],
[
0.14279702342758113,
-0.5473693922340139,
0.747078302634... | [] | null | null | null | null | null | null | 3.259932 | 2.152139 | null | CO_1169084285721932452681369 | 1169084285721932452681369436385013020796865909170522920545723528170500895627713132344865810056441268274381020605628548942224127634447177300356119365846014 | 159153530339566414333614086104778067258414469661533415613565019711973924298492766985135708871392180625140883001329665755861787046264253558060745684282923 | [
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[
1.940512,
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0.612726
],
[
-0.359646,
0.174247,
0.035655
]
] | [
false,
false,
false
] | CH2Br | BrCH2 | A2BC | [
"Br",
"C",
"H"
] | [
0.25,
0.25,
0.5
] | [
6,
1,
1,
35
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"SN2_136451"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001619004060132576774694 | 10016190040601325767746949951686890077200427251605125201177570172794361935731374932308256597801466326334520042007814297170911438129706787765389806397211043 | 2025-04-16T16:07:22 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,831.107298 | [
[
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3.721534808754405,
4.623069060088067
],
[
0.5968950134901976,
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0.6966502241010337
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[
0.2897592342894912,
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-1.372964563329795
],
[
3.083080994862352,
-1.3776784242199793,
-3.3203475546245387
... | [] | null | null | null | null | null | null | 6.747465 | 2.709181 | null | CO_7669558958566069927082121 | 766955895856606992708212100802021067986627161327249962239434530461537799904044155959105688650197087592794550154046069281896101959484623056762411121425987 | 7582249270068203176999889282446636730702893207064368495861157062330745877082469553263755125021448654855614116074894474823190459350062195068309036129301401 | [
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[
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1.025404,
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[
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[
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[
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2.944626,
-1.220787
],
[
1.156496,
-1.185063,
0.540212
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_295858"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001656149468432468009351 | 10016561494684324680093517984967221397230962886916065988641360024859772714381034370949433489252639461227625428089843954759341111389328675281018860392275574 | 2025-04-16T21:56:50 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.399704 | [
[
0.19063291555917164,
1.7597829492525685,
-0.6107835995906655
],
[
-2.2007888810339487,
1.1180046987231158,
1.2086859713751656
],
[
2.3417100274540688,
-1.6267088102704554,
-3.6582753818196956
],
[
0.3582925084250002,
-0.8511185140961413,
2.21485281638319... | [] | null | null | null | null | null | null | 4.638186 | 2.137133 | null | CO_1133063522978497373932579 | 1133063522978497373932579292711465725173933269278363156898192462506756873958949686418972847363232117343380476888393196912324986666914130074471157516059391 | 3284923909105728280673908541446363974920047138042782906599916863480273557958757880748269132278477286989228712758851708344236401015653666931405027879371051 | [
[
0,
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[
0,
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0
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[
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0
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] | [
[
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2.262965,
2.970471
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[
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1.947111,
2.936643
],
[
-9.390764,
2.65404,
4.101257
],
[
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3.078242,
2.135581
],
[
-9.367665,
1.187035,
2.335948
],
[
4.653203,
-0.912586,
-1.371995
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_44351"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001602409847066701706672 | 10016024098470667017066729014491865868776357693512758718076373218497425043447893528845263467904952401372394213196878229832087229323873532992503858160149771 | 2025-04-16T16:05:10 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,209.575211 | [
[
-3.321495809382669,
0.7264282289324602,
2.3908602676204924
],
[
0.8032517687242964,
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[
0.41244765838133984,
2.490910126675757,
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],
[
3.3024624454697986,
-0.4537503768890848,
-0.750916445722288... | [] | null | null | null | null | null | null | 4.15647 | 2.696215 | null | CO_7520872728643751016616432 | 7520872728643751016616432287742824055441450818936524447828607482030262550828786517227762552237194461405616314695932311023093584653804733986586630182461428 | 6907379859463296082065029006622223259049348610872429169770661949693379157212344184691742430573743404066027317396306162440131477500088430744081958459568261 | [
[
0,
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0
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[
0,
0,
0
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[
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0,
0
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] | [
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1.428723,
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1.769626
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[
1.494954,
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2.944606
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[
1.555389,
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1.645668
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[
0.219727,
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1.643577
],
[
2.545625,
0.405041,
0.535631
],
[
-1.904515,
-0.112156,
-0.671674
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
35,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_301796"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001618365550535463126157 | 10016183655505354631261575779005085021450093305486843515866392016489270625213796046300815800245352096978242184754052181753883371727501668901663729550774108 | 2025-04-16T20:57:06 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.322768 | [
[
-2.43340380060713,
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0.9488430672775743
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[
2.38034496912116,
0.7748030243271589,
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[
0.8218393033154925,
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],
[
-0.044559792237256,
0.6112057747614784,
0.6356209722160385
],... | [] | null | null | null | null | null | null | 3.131008 | 1.614867 | null | CO_9697664552794958302350210 | 969766455279495830235021054685280602318291046402659458604148924854498660514741611599481670815976185303011924566308037707417074647320953736331567384198881 | 12485045532657647288089831629084957117800138668396018993586266361972134002710024154809768951602140994158304337104119049100068863085020333783378888724214603 | [
[
0,
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0
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[
0,
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0
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[
0,
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0
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] | [
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0.327037
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[
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1.595361,
0.785696
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[
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3.199593,
0.408164
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[
0.566173,
1.660499,
0.845535
],
[
0.293249,
1.139407,
-1.602768
],
[
-0.241293,
-1.499963,
1.527266
]
] | [
false,
false,
false
] | CH3I2 | CH3I2 | A3B2C | [
"C",
"H",
"I"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
6,
1,
1,
1,
53,
53
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_331939"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001688680427123901706322 | 10016886804271239017063221615223876424347065715923008166879299382004822298603110218862419067126205815702823483411065662055123411834128524651298191135016137 | 2025-04-16T18:25:21 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,209.320209 | [
[
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3.167360734382308,
0.18613811267479274
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[
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[
0.8674578759141416,
0.8305044358409094,
1.6316026483954564
],
[
1.092356400099726,
-0.5167928027006723,
-0.225406059987767... | [] | null | null | null | null | null | null | 3.846754 | 1.968007 | null | CO_7762701420740612982910424 | 7762701420740612982910424863018873370397907767958016692481855835159071861184021818396932497879647740171584347635505719403513111287957973027866793029024517 | 10733714461903171421616891100723341420778398993441492876781489856940089959692090011104986632787253786948689452429553629987590156035457848176855249016326679 | [
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0,
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0
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[
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0
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[
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0
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] | [
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1.700432
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[
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2.106467
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[
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[
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[
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0.201098
],
[
0.900005,
6.805964,
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]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_114566"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001661023223816172032658 | 10016610232238161720326582598369872763151598703604162436469333082597229279039262514873339140873811213334505775500010513456321768031760720880853481713954134 | 2025-04-17T18:16:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.008605 | [
[
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[
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],
[
0.10367562900581435,
0.8276062881396898,
2.5816803595038... | [] | null | null | null | null | null | null | 5.560613 | 2.448795 | null | CO_1198638187787362678053604 | 11986381877873626780536040644835943726067691432468202532806061630034666814734645801190025835120957726456709199322684184558649170896723015247973755317784469 | 12117362232026119509070596143403782605250760593594509511134180172699775318240894537196802046005075558226600836349738635977328687950810597353895346189436594 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.031389,
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0.282189
],
[
0.659079,
-2.600582,
0.907093
],
[
1.932066,
-1.279269,
0.520387
],
[
1.196808,
-2.263642,
-0.803459
],
[
-0.082121,
-0.542613,
-0.046283
],
[
-0.95336,
2.871685,
-0.170039
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
17,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_417522"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001884292383670873307754 | 10018842923836708733077542656280732478706775797560545083883323297946317885886995172159780027815247366758021232889771399586574497817566925352262512292142155 | 2025-04-16T16:56:18 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,318.354805 | [
[
2.196561987119111,
-2.46486587813577,
4.2000989041180015
],
[
0.9702423604972779,
-0.9217559792169928,
-2.133888771749233
],
[
-1.0371064743350298,
3.611867994711879,
-0.9616579606171929
],
[
-2.027721743592885,
-1.1184608124582083,
-0.06832450054312163
... | [] | null | null | null | null | null | null | 5.342404 | 2.90268 | null | CO_2925203002570479720919873 | 2925203002570479720919873209915515152281366023971252593111158983325975861971590270292589422849392397570365498661464559916999615294796474500140000142321551 | 1027758304125022231973072799462953435302238855082911590626430549189106127426877300971784781979636223087716291298378533098323011279644139547918431168285352 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.763498,
0.535767,
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],
[
0.140169,
1.154721,
-0.663711
],
[
-0.451799,
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-0.211736
],
[
-1.188946,
1.297126,
-0.049034
],
[
-1.398869,
0.225507,
-1.87215
],
[
1.098317,
-0.420418,
1.302855
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_400362"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001859885329549131481455 | 10018598853295491314814554604181322524711559522621909224688609111457219623723210739031798369731741466033236249811670216063756494523039612139979053695270054 | 2025-04-16T16:22:12 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,896.170692 | [
[
-0.5686653270988656,
-1.3921336814997844,
-0.9251827457679024
],
[
3.9227077054051125,
-0.052665452672728465,
1.7775703564798366
],
[
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-0.9560071896646202
],
[
-2.4046434384834248,
-0.4658325057726641,
-0.61082576... | [] | null | null | null | null | null | null | 4.30699 | 2.07688 | null | CO_8092729440785415563406254 | 8092729440785415563406254020385218676768610653033836143057294713942636257962476380168435212063540116189848154612276738713955136370796792183982527293194518 | 5978577887180012711115404164377764478731518355061893992572889063663146427352065402687081281620826749628624689071382912197779159404337955318141470517225187 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
1.35958,
1.018481,
5.747956
],
[
0.334625,
0.767364,
5.001362
],
[
1.446324,
0.400024,
6.666026
],
[
2.475418,
1.103974,
5.408007
],
[
1.030655,
2.218264,
6.240478
],
[
-0.40924,
-0.534842,
-2.032593
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
9,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_84361"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001877359624750348105529 | 10018773596247503481055298434532931443774472370126075389347163160985958305539299565510513081709016751865580409481030478861503592041230823624339472243489027 | 2025-04-16T16:05:52 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.733291 | [
[
6.511965106494769,
3.095380639089724,
-0.6021374932300722
],
[
-1.6143119783362823,
-0.9454204144920318,
0.34392929664528715
],
[
-1.001527546115126,
0.37544896688906815,
2.1655549948842223
],
[
-4.13956587518043,
-2.7203101386144417,
-2.591070028954595
... | [] | null | null | null | null | null | null | 7.235305 | 2.982747 | null | CO_1041813716763594389186566 | 10418137167635943891865668902187730796345713306148850851781406235245436209150644406023369854572454770628850933944547237096622057402441488973372721043787863 | 4325052180108673892949239765789166710671755220465788831322487880678898374826243770403074496843115632746369407231460524808838418170607409895039476374355077 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-1.197496,
2.092489,
-1.546959
],
[
-0.565962,
2.793765,
-2.183448
],
[
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2.609016,
-0.696877
],
[
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1.379164,
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],
[
0.413917,
0.588563,
-1.289475
],
[
-1.228386,
-5.614526,
9.165649
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_85124"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001897804105471216789375 | 1001897804105471216789375683415523236538861514050620674057923164809762689469533284783866065404685193896325079763947270406918512414990630572181713850699339 | 2025-04-16T15:14:06 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.252653 | [
[
0.2957159665412525,
-1.391272361876019,
0.37222428906182414
],
[
-1.6444334825758733,
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-0.0005080500228539488
],
[
0.21914645176084319,
1.6800612617595125,
-1.2742269954266796
],
[
1.308919921430614,
-1.1261550963569569,
-0.265590862... | [] | null | null | null | null | null | null | 2.119973 | 1.433542 | null | CO_8886887237989231204204841 | 8886887237989231204204841164068213754630020511046115674504455485933058120772409161928329149698939372637267479469938053375106020190065934925680425402905996 | 5128405193362826235800150741421347353917645191728019124754711142124906354898713174920600242451535070214496956902638348960661327827659134943590521321086445 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-1.558279,
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-1.528409
],
[
-2.325202,
-3.25642,
-2.222007
],
[
-1.611982,
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-0.987953
],
[
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-2.16927
],
[
-1.296399,
-1.907866,
-0.216751
],
[
1.561058,
2.508919,
0.491273
]
] | [
false,
false,
false
] | CH3I2 | CH3I2 | A3B2C | [
"C",
"H",
"I"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
6,
1,
1,
1,
53,
53
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_258914"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001884548464116730158303 | 10018845484641167301583032594117001199102674624181624629615192274484120706085549793508207902459069219376268871769056146482316805041120082998118426515710585 | 2025-04-16T16:31:33 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,318.977518 | [
[
-1.6602761072257795,
2.377174284464361,
0.8369136822830668
],
[
0.8819876951912277,
-1.3222392652483905,
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],
[
0.2626315227959081,
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0.6024023168755881
],
[
0.5406017339842357,
-0.4274865561226218,
-0.126058626368958... | [] | null | null | null | null | null | null | 3.01793 | 1.265718 | null | CO_1190308657534668206655182 | 11903086575346682066551828834509122601149942103054241133239219369285904213708569117629830830850264598859099065072311511293947633773090384362975966298551823 | 4752485429201005982123317821535840165604358620214498553750804404591665972893007794761670027856931595483646284254451733496804336351909685770954617429061552 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.18485,
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0.363945
],
[
4.077169,
-3.672001,
1.323621
],
[
5.0753,
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0.262106
],
[
3.231448,
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0.340594
],
[
4.18475,
-3.514177,
-0.773164
],
[
-4.420928,
4.187959,
0.167558
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_78983"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001857067230223506384727 | 10018570672302235063847272381720279625241889865449057515866184972019351260734546026759129723293798822454499148184876179314343369691297342640147019036980967 | 2025-04-17T18:26:41 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.561808 | [
[
-1.2240915084548027,
0.3610888404333805,
-2.9645603293081866
],
[
1.600906245445794,
-0.15530492702666965,
1.1620091326357946
],
[
0.7104087123717627,
0.4715079593174405,
0.32887805760790345
],
[
-0.69447147111841,
-1.4291436858468163,
0.2799124226623350... | [] | null | null | null | null | null | null | 3.2276 | 1.566701 | null | CO_4021317885299687430595423 | 4021317885299687430595423672823331295815305778907396003537413290693414469746039308537766987165696329020824432491005275171815937775730014271740528801725770 | 3165014113034895386114395241040267855916879079448607428729673652907524523109261362037114050194535542399384804811860591531527294303549069370554345778023080 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.80312,
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-1.348144
],
[
-1.767325,
-0.396543,
-1.972543
],
[
-0.852861,
-1.578865,
-0.948588
],
[
0.051824,
-0.285365,
-2.005392
],
[
-0.561821,
1.028163,
-0.057464
],
[
2.186095,
-2.87306,
0.944762
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_205232"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001877164010884987681061 | 10018771640108849876810616260460590220112666820481678767560949901700830626830059463229847765492338238651956221348863022020399638540972729830152311441187824 | 2025-04-16T16:03:20 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -70,044.725859 | [
[
0.8571652349653109,
-3.142132039826376,
1.830710949052481
],
[
-0.857218199694414,
3.1420739328905642,
-1.8306677545161252
]
] | [] | null | null | null | null | null | null | 3.736205 | 3.736176 | null | CO_6918164878385229043009969 | 691816487838522904300996920163797494691469402186897366917276503656012358407268061197406710041513311476674492781747137845235255954339449576657356276008960 | 691816487838522904300996920163797494691469402186897366917276503656012358407268061197406710041513311476674492781747137845235255954339449576657356276008960 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.010703,
0.039232,
-0.022857
],
[
0.374605,
-1.373108,
0.800006
]
] | [
false,
false,
false
] | HBr | BrH | AB | [
"Br",
"H"
] | [
0.5,
0.5
] | [
35,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_132983"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001875166790040047352756 | 10018751667900400473527569645602896071178347304572024966362831515584021407565667742841603427753027574057411668534527211602002997113363531608783031217063636 | 2025-04-16T21:14:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.070812 | [
[
2.7025217029458317,
-1.6335906255091746,
-2.235369706931626
],
[
-1.0490965577185172,
-0.7060650903646298,
-1.243017400247454
],
[
0.32487690656759316,
2.6006175641512845,
1.080157543123851
],
[
-1.8113063178152173,
0.30755898281286104,
1.406385821614582... | [] | null | null | null | null | null | null | 3.868995 | 1.994633 | null | CO_1489057788451174227435406 | 1489057788451174227435406187476708182250452844414557125242487674961552257050335265017023149204524771083905709790059706463572037723548537177730257503820607 | 6750494755508108624414093953099127218693863232702567662703917123969141201015579823294541954326482901638981223445777770302418019130693901237429027878828609 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.368367,
-2.281773,
3.024603
],
[
0.166055,
-3.14767,
3.657718
],
[
0.490478,
-1.616095,
3.797051
],
[
1.384823,
-2.461134,
2.477944
],
[
-0.675326,
-1.677928,
1.69734
],
[
0.425234,
2.908253,
-3.349124
]
] | [
false,
false,
false
] | CH3Cl2 | CCl2H3 | A3B2C | [
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_83189"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001880235880410147513748 | 10018802358804101475137482478557979572270119720755617218643102324988175879932442529786123186337123032603759400657053195866911298001342015443594156573214605 | 2025-04-16T21:29:37 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -3,780.998781 | [
[
-0.49317259040333095,
0.5185576080432176,
1.4990787255312117
],
[
1.4331551213005447,
0.6714097024696714,
2.068383743144683
],
[
-2.8154445622765274,
-1.8761911962906568,
-0.5873942723745604
],
[
1.8756157833599143,
0.6866712577614551,
-2.981682849207975... | [] | null | null | null | null | null | null | 3.588856 | 2.82208 | null | CO_1063442810465833262868715 | 10634428104658332628687156397794297271937186009363525033505660089625943703264673753264422120367651909119158035998481544428827148227419408843971019450264591 | 3025936490463082097319214004087076510645309862877059693959725046084220746363480489996256359072102955619206731068003341087210466907907377808754888988213059 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-0.328774,
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0.54892
],
[
0.090436,
0.109075,
1.444633
],
[
-1.182331,
-0.65354,
0.475654
],
[
0.340504,
0.149327,
-0.579312
]
] | [
false,
false,
false
] | CH2F | CFH2 | A2BC | [
"C",
"F",
"H"
] | [
0.25,
0.25,
0.5
] | [
6,
1,
1,
9
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"SN2_223836"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001805434757206171223468 | 10018054347572061712234689722670494460626973981828908466310706043766126242568095386884331116129229392827241611974673294666347479364188481548784592963246231 | 2025-04-16T21:44:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.606948 | [
[
-0.5348836001237743,
-2.8701962082111168,
-1.6195524011934732
],
[
-0.04895535053215029,
0.6344171816254505,
0.3269646424914667
],
[
-0.6450399522450019,
1.3737729182244576,
1.5795141513154831
],
[
-1.02092652092501,
1.812929712473264,
0.7835370624224771... | [] | null | null | null | null | null | null | 3.338724 | 1.88077 | null | CO_3872500490749129946813352 | 3872500490749129946813352956416654131784451367431922616871069812882210060090940085310861270348988705971472908887104677905492468977494434091998244926845087 | 7409690785447331086115927930750869003507016002797182827187337435657418761571656671497785562030780505401544824516607040212999972690676364028102154352112655 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-2.274872,
0.566799,
0.256599
],
[
-2.939568,
-0.31912,
0.189206
],
[
-2.60032,
1.233143,
-0.533867
],
[
-1.871688,
0.582116,
1.24873
],
[
-0.801498,
0.03356,
-0.502128
],
[
2.040369,
-0.321615,
0.358383
]
] | [
false,
false,
false
] | CH3Cl2 | CCl2H3 | A3B2C | [
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_399482"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001847102356289932312394 | 10018471023562899323123944242524530848236020977431605240493140681861244548662131933251833107635028783722429610168994007099452753545601004018853785538124534 | 2025-04-16T18:11:21 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.710937 | [
[
-2.8547701023046432,
-1.2997035443459872,
0.8241836353541476
],
[
0.22145581679387663,
-2.181913382867046,
-3.306813780786995
],
[
0.7484718406528074,
1.5545754772179419,
-1.0557048075603148
],
[
1.5518711907096534,
2.4059439025601432,
1.2430328268675812... | [] | null | null | null | null | null | null | 3.967973 | 2.519074 | null | CO_4784196463998247636870920 | 4784196463998247636870920915848060575076312893160232571333177068236050058649321958175045591936530554804487005725382059017833943495223377081884188253998844 | 11896142243141444772993032342706154355624821152618984396906472090656278950028795619412480559660588648892997875929113043172784462297924258944432679498473211 | [
[
0,
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0
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[
0,
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[
0,
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0
]
] | [
[
-0.946222,
0.662007,
1.436422
],
[
-1.143597,
1.108467,
2.658777
],
[
0.023072,
0.959304,
1.170679
],
[
-1.872208,
0.673598,
0.748547
],
[
-0.826248,
-0.720119,
1.105392
],
[
0.947429,
-0.013667,
-1.361474
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_146394"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001838325981682809332367 | 10018383259816828093323679800159559286828208858628875205384983781227535310739246474257287279082943516805997345674464822198604520178003024653630127039777137 | 2025-04-16T21:14:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.285545 | [
[
5.716070807129777,
-3.981877535344116,
-9.348465976803505
],
[
1.1885454903578372,
1.0536031876783267,
0.49549995315984613
],
[
-5.94656045267011,
4.733713921846653,
8.718163074765965
],
[
1.3200810810926031,
0.5940349181186251,
-0.044221435035800644
]... | [] | null | null | null | null | null | null | 11.658586 | 4.942207 | null | CO_1032958473285749979194971 | 10329584732857499791949712768394275584634661117810711779323013052657485472243581921089007795819840835125487862685533188958458421562200967901384245509181949 | 8559486092508523722987772561659755065640820391874245811522681599749133092068892229058508986080721641618990234811726386770537072055661010146140423389888109 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-2.202002,
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],
[
-1.223574,
-4.287042,
-7.523865
],
[
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],
[
-2.32075,
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],
[
-2.723042,
-5.081689,
-8.248004
],
[
1.254415,
2.298965,
4.116507
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_110593"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001877340482761389913940 | 10018773404827613899139404750395118880538949911437740221716115768094667387020528458806237077377319021194806802482056785231026277588048626383318300905747757 | 2025-04-16T17:17:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,210.238668 | [
[
0.572017531652494,
-0.4328941006978567,
-0.4678364237271802
],
[
0.6365686809125162,
-0.22586731592956902,
0.08000090931735707
],
[
-1.3944502456222108,
1.018372901073297,
-0.7209214397677406
],
[
0.19369252855105526,
-0.15652825800275216,
0.556602738600... | [] | null | null | null | null | null | null | 1.871177 | 0.791288 | null | CO_6137100557498380637597303 | 6137100557498380637597303195810856935714536063282155892378883231331859369981778561020895445102672771978315724700139039772259147156298262113092746787609131 | 11435743031250607480784576546678006242106455898289173209001649511733533379870494117323706013775423334483167817201654354360001802392755590239916438580895647 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.617168,
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-0.202108
],
[
-0.818893,
-1.346342,
-0.917155
],
[
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-0.62007,
-0.674872
],
[
-2.103384,
-2.185407,
0.017127
],
[
-0.931793,
-0.104261,
1.411461
],
[
1.837397,
0.49035,
-2.057711
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_325693"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001880652319982650126660 | 10018806523199826501266606979815737913902513372480849365415415422832213991032689051005367765818269678943092168826035202679090682526397567392978703913495835 | 2025-04-16T18:31:03 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.138085 | [
[
-2.8061957892896334,
-1.6163626903718509,
1.6797763835078314
],
[
-0.13708454599449962,
-0.23285917439186166,
-0.9713397074089888
],
[
1.889544478672713,
1.1124110062650134,
0.7498417245200979
],
[
0.34256044121933854,
1.1921085253865364,
-0.519555196144... | [] | null | null | null | null | null | null | 3.648152 | 1.781822 | null | CO_7450960764798271853891088 | 7450960764798271853891088786340444063372521377662450050870180519177569973950698145942730522940031981714552192615133464335320835996903517877004794526822214 | 10379944721271634295999025351985475000431100418671514998569115692361744058571980382433644477886389191592049746320821617634146406358891927109749770461270386 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.348306,
0.227035,
0.107083
],
[
1.131926,
0.967901,
0.125
],
[
-0.629751,
0.168593,
-0.438492
],
[
0.531381,
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0.551399
],
[
0.369047,
-1.071434,
-1.895483
],
[
-0.552776,
0.969759,
1.843695
]
] | [
false,
false,
false
] | CH3Cl2 | CCl2H3 | A3B2C | [
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_127411"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001833282513643440423750 | 10018332825136434404237506496218440509359966925569654108342517235670815745200779436656040709728885801939863466738622643500873873113440600097842745513512289 | 2025-04-16T16:09:45 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.944489 | [
[
1.928932239402008,
7.369108744191901,
-8.094812950419728
],
[
0.36054788028758866,
-4.2184941201782795,
0.30690900788483744
],
[
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2.808274269241431
],
[
-0.13855110334792015,
-0.28257814262030556,
2.88107917449014... | [] | null | null | null | null | null | null | 11.115329 | 4.14468 | null | CO_5986157381756055650228409 | 5986157381756055650228409838609293627355566190160933501216866954231784838422131370252200310516844203681998788554665823765582581968153931142664993369108403 | 919130633221960229902355328767439701117739765299079644801056932008142562567023695700641425619790405882898093285283277897456330165997318568798290333000665 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
2.045561,
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0.802485
],
[
1.871915,
0.724838,
0.977868
],
[
1.56005,
-0.643143,
-0.253484
],
[
3.023719,
-0.581906,
0.111723
],
[
1.924965,
-1.384839,
1.768762
],
[
-1.030107,
0.466816,
-0.616282
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_378066"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001800799801725861963880 | 10018007998017258619638802065030969675505656598469632851864883837037253068247347503485089966853701821938372040486630563825110917049375426880269112277489084 | 2025-04-16T16:10:07 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,318.832147 | [
[
5.260564366649553,
2.2100736494678057,
3.1475169586920915
],
[
-0.4859817285413981,
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[
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0.8785465304615327
],
[
-0.37587885536994453,
0.7479704754986752,
-0.80645690616604... | [] | null | null | null | null | null | null | 6.516504 | 2.732628 | null | CO_6805235617217110190963627 | 6805235617217110190963627530348791539892698028802504956110934502976427270447180943280034863028313605723823890861856049784558805861383467448930136666851816 | 8909202046546070631077302144836161627927182586300754903957971790721126648499978362512093697200523260285633956544521027745286953174567497066065302918821836 | [
[
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0
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[
0,
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0
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[
0,
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0
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] | [
[
0.697078,
0.534758,
-1.779792
],
[
1.021849,
1.488231,
-1.073824
],
[
1.521792,
0.504579,
-2.548399
],
[
0.618739,
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-1.117825
],
[
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0.956717,
-2.399703
],
[
-0.244452,
-0.791013,
2.177419
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_442008"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001848788219095890918151 | 10018487882190958909181512654692168523596158892544378455124920337997842813438796576241877332028086745271549375705916563803671421761078826220498550396410611 | 2025-04-16T17:38:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.787059 | [
[
-1.795854500875199,
1.9860230751685433,
-2.304875372355816
],
[
0.8951219195674782,
-2.89088484846363,
0.0008356085902203104
],
[
0.17080045272371508,
1.0446223236609744,
1.1565434811247475
],
[
0.5925909864747243,
0.2190091548417116,
0.8714857664293388
... | [] | null | null | null | null | null | null | 3.532964 | 1.63569 | null | CO_8951896137944786483073700 | 8951896137944786483073700725788434674778817473814261229298524660716528749981557466864056171752974473272096766665574102783995055147362790104136697117400478 | 6187679201447755932066482934560972746144346553407743342974764471982657925833003808446904171537416515626577390051692933352302543810035837173403587023944581 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.480986,
-1.014771,
0.536518
],
[
-3.03557,
0.054966,
0.586209
],
[
-3.130461,
-1.893132,
0.257188
],
[
-1.884283,
-0.936182,
-0.38827
],
[
-1.54853,
-1.219047,
1.986862
],
[
1.407464,
0.845337,
-1.070026
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
17,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_415763"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001805082504077241307575 | 10018050825040772413075750729768802440539491958474372574705198066076488453237871233615884600545803505395277789864568208850137235568934936816178547819250844 | 2025-04-16T21:44:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.874709 | [
[
1.1195314198950321,
-4.125044283434078,
2.919291426765753
],
[
-0.4867823701259969,
0.6398787193711304,
-1.3500812292538604
],
[
0.8637765701311338,
0.28465353724807735,
-1.195460729940165
],
[
0.6518826867127322,
1.67288736917972,
-1.5332841703391284
... | [] | null | null | null | null | null | null | 5.176061 | 2.24889 | null | CO_1038446384486375370158400 | 10384463844863753701584006689147372462346690448994455283346444744324887544016834511722317050106343499198707870575470569870375591716254296549593801049529767 | 11660433397779939572526971408292286780661650318086870102499981400443395378573366481492398415358831194082414138511532095381758689873219790589895924912788160 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.03386,
-0.331132,
-2.827909
],
[
-3.848877,
-0.130554,
-3.45422
],
[
-2.881413,
0.361769,
-1.984433
],
[
-3.360415,
-1.278278,
-2.19806
],
[
-1.477841,
-1.052655,
-3.759878
],
[
1.007871,
0.394887,
1.670228
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_358133"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001828055184981195125305 | 10018280551849811951253059530351469036407390845419628320092317507177622071355156591734931616910912111943536499881359537185720118862886836781219597440338865 | 2025-04-16T17:47:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -12,533.499582 | [
[
0.007329187222406206,
-0.028983019674207605,
-0.31539981960281754
],
[
-0.007356440917964161,
0.02907763627765409,
0.3164313462686526
]
] | [] | null | null | null | null | null | null | 0.31785 | 0.317332 | null | CO_1574549491869103167107597 | 1574549491869103167107597043172412073082786358879987553691757823804316112936776515494533620061861911316418426322570344205477868587253457589890300164669088 | 1574549491869103167107597043172412073082786358879987553691757823804316112936776515494533620061861911316418426322570344205477868587253457589890300164669088 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.001653,
0.006533,
0.071097
],
[
0.028099,
-0.111065,
-1.208644
]
] | [
false,
false,
false
] | HCl | ClH | AB | [
"Cl",
"H"
] | [
0.5,
0.5
] | [
17,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_258825"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001832609206254074562337 | 10018326092062540745623372561744054404472130197477119288544176842447486702639429236015004316536296155377999722136827872028573734485915439466916390534257759 | 2025-04-16T19:57:19 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,515.588856 | [
[
-6.821178851426601,
0.8232909482694568,
1.0906903251259943
],
[
1.5643163593868916,
1.2513333769373267,
0.22728605076059538
],
[
2.202572198320646,
-1.0274021018337143,
-1.4341552805054543
],
[
1.3262753832943224,
-1.9254350246191845,
0.3177894030605122
... | [] | null | null | null | null | null | null | 6.956716 | 2.725251 | null | CO_3681780009314968414128720 | 3681780009314968414128720057249312741128235014188114560570758490410992407441269487095260160775335741154376277221821239332643172488035454585261574181738296 | 12005659924986031617034793215673420807572214102441636158672276927465683438779201828053156047286834454335333387695633950221131951645327091260639000342205827 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.368119,
-1.198147,
0.75451
],
[
-0.307763,
-0.878931,
-0.086282
],
[
-0.536101,
-1.207934,
1.563282
],
[
0.683676,
-2.121781,
0.403333
],
[
1.266178,
-0.383451,
1.287419
],
[
-1.493792,
1.649843,
-1.999352
]
] | [
false,
false,
false
] | CH3F2 | CF2H3 | A3B2C | [
"C",
"F",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
9,
9
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_130600"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001876144348119536592546 | 10018761443481195365925462797851803891079789374289396528476555858333150810681317332233040223689391195917841373105993635783993614651044683909279517797517269 | 2025-04-16T22:04:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.445723 | [
[
-0.1662120616772315,
3.247265998654876,
1.4700211438597228
],
[
-1.0194651057782986,
0.014778702081804138,
-0.22761977997601257
],
[
0.18321785348472436,
-1.0226728143234027,
-1.3345250255176482
],
[
-0.46811410288946875,
-3.178789803013838,
0.2515953187... | [] | null | null | null | null | null | null | 3.568378 | 1.885072 | null | CO_1272864856166276673555214 | 12728648561662766735552144378966012986923143019177035293478820939336682743458457968421606408515808735309292144840657349506251504466615705489541434274232140 | 11027488715713921980165495403590736434009778354441963833269434708484330117528400275974668963454698431512912268289050726597935152657034578957744486316151211 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.40835,
-0.412259,
0.948602
],
[
-0.314113,
0.037108,
0.314466
],
[
0.280378,
-0.064477,
2.016118
],
[
0.598576,
-1.374535,
0.697908
],
[
2.042433,
0.295516,
0.262237
],
[
-4.382358,
-0.380447,
-1.052847
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_446807"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001805044631126644941860 | 10018050446311266449418607214092800149977861941857945684104623311452923753711536622118575852203701398776323232631946091827283532054595776381616300870095786 | 2025-04-16T17:49:49 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -82,549.01065 | [
[
-0.020867589045987952,
0.024341149677949918,
0.02130827616095337
],
[
0.020869131708000664,
-0.024342692339962634,
-0.021310333043636987
]
] | [] | null | null | null | null | null | null | 0.0385 | 0.038498 | null | CO_3637952303473090355760701 | 3637952303473090355760701331064438296964488961395581009007550664887528694562268199358158943621358309380806244800713880602437426794867645483011163641587621 | 3637952303473090355760701331064438296964488961395581009007550664887528694562268199358158943621358309380806244800713880602437426794867645483011163641587621 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.052699,
8.226741,
7.201714
],
[
3.425596,
-3.995845,
-3.497975
]
] | [
false,
false,
false
] | BrCl | BrCl | AB | [
"Br",
"Cl"
] | [
0.5,
0.5
] | [
17,
35
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_36273"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001802914726320730306387 | 10018029147263207303063870525250589869044242928704755641537138562508482643212583213971034567214276502979555394576877874348510180697643561217767485446353120 | 2025-04-16T17:41:26 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,515.030399 | [
[
1.5094567271114123,
-5.306485815223365,
-0.8973289546870017
],
[
-3.868692423471259,
1.108864426297783,
-1.6342375151131727
],
[
-0.23099049647379358,
1.3073638896804562,
-1.1009803949714705
],
[
3.5923466353823192,
0.359319921325468,
0.2005440047701909
... | [] | null | null | null | null | null | null | 5.589495 | 3.322137 | null | CO_1319598449884269205440572 | 13195984498842692054405722523914712635888207303270137417473121988568301623135648389780566433686023314768002399362020900739108912959636907259494987525121666 | 5832237316606725052229480824765790964523188560253501517959606786644577720070301420434906992373032460271201296998127812168234023089498189012522889165199760 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.274142,
-1.26553,
-0.647744
],
[
-0.177856,
-0.943901,
-1.498415
],
[
0.25057,
-2.407242,
-0.479732
],
[
1.169153,
-1.048555,
-1.108687
],
[
0.101918,
-0.766575,
0.504218
],
[
-0.422665,
2.099118,
0.270593
]
] | [
false,
false,
false
] | CH3F2 | CF2H3 | A3B2C | [
"C",
"F",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
9,
9
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_334301"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001842629961015546851461 | 10018426299610155468514610866711254194085511186130943855864669125750574785525839958987967203623571396740846971761260616128645489901518883149239006453898501 | 2025-04-16T18:49:01 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -78,125.331878 | [
[
-0.15208950517150188,
0.3149843293007265,
0.11229036790548258
],
[
0.15185913431093653,
-0.315008497672259,
-0.11244771943077944
]
] | [] | null | null | null | null | null | null | 0.367363 | 0.36735 | null | CO_1375576740615446242260009 | 1375576740615446242260009675476113585017257997675641971579934230032787443079268743038716359130017161574927604883585157079435506141739574343889519437470441 | 1375576740615446242260009675476113585017257997675641971579934230032787443079268743038716359130017161574927604883585157079435506141739574343889519437470441 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.502371,
3.110392,
1.108557
],
[
0.992132,
-2.054033,
-0.732066
]
] | [
false,
false,
false
] | BrI | BrI | AB | [
"Br",
"I"
] | [
0.5,
0.5
] | [
35,
53
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_68173"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001833254836468323960145 | 10018332548364683239601455654735518216004016342291823503689601221618872178881300760358317485564362443586229301270227154173348027170506558604812706666562623 | 2025-04-16T20:32:44 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,144.765318 | [
[
-0.9333603970973015,
1.1877227372843895,
1.1783155843308568
],
[
-0.3630495638515405,
-0.8597887888282671,
0.29621527481270105
],
[
0.021819925728503654,
-0.25368356890149363,
-0.010611457764791585
],
[
2.1102629030245117,
0.8705704536351283,
-0.21610535... | [] | null | null | null | null | null | null | 2.29299 | 1.208013 | null | CO_1302374239830913757488703 | 13023742398309137574887038860455309165679727202291008275017130948035346566194006729880301002822868104242138645565450575664810222387633426910761556539785536 | 12799382445502436745241227750694499599930117589849560339743198923861213551653557175094977183129942999891606570501360142833448658555102488381663707183981953 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.999655,
0.755495,
-1.63017
],
[
-0.110894,
0.530221,
-2.211018
],
[
-1.496785,
1.612654,
-2.097062
],
[
-1.803971,
-0.014504,
-1.352265
],
[
-0.20218,
1.705242,
0.030862
],
[
0.471026,
-1.895566,
0.41032
]
] | [
false,
false,
false
] | CH3Br2 | Br2CH3 | A3B2C | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_439557"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001834605699496666483281 | 10018346056994966664832812927385133565614811012742173817147285560274658878206068222589091019733807483187619697194761215126454026466804169943630760663750192 | 2025-04-16T15:23:10 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,896.470721 | [
[
-0.33640059180256987,
2.3499401292919004,
3.019430245997084
],
[
-0.6930229114884713,
-1.2913891103181274,
0.23163687185712092
],
[
0.26379057618812757,
1.307531525619171,
-1.8866818121977857
],
[
0.8432632791273995,
-2.897102804816211,
-1.98229446108381... | [] | null | null | null | null | null | null | 3.840878 | 2.015738 | null | CO_2737610507097539732740857 | 2737610507097539732740857816544784060333642189629148471869866262695138597714956423366094658991412752195431419000055377048616801347314856464629273018491128 | 135747507709730206747927817957613010942445981321827631988411533230928635281861987805088254082062123384916811235458873563415660636898401388999013935667059 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.971563,
-0.559858,
-4.250427
],
[
-2.426916,
0.056615,
-5.037427
],
[
-2.543552,
-0.89772,
-3.293951
],
[
-1.407767,
-1.378722,
-4.446098
],
[
-0.92743,
0.296387,
-3.856838
],
[
0.501028,
0.054934,
1.3772
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
9,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_232803"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001863269447317125239063 | 10018632694473171252390638982830379988798084437866796310105527392625028685918950293257417968936621027672889635059504204795402153868873118552204182854502882 | 2025-04-16T18:08:36 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,208.728553 | [
[
-0.7599872983570496,
-8.329649817511887,
-4.414165369870976
],
[
-3.3850791953400488,
1.0847757589692473,
0.38616738255340793
],
[
3.053856291472819,
1.7056648231845342,
-1.1930973717366864
],
[
0.5152758517215031,
5.945491387895299,
3.3059725157693944
... | [] | null | null | null | null | null | null | 9.457563 | 4.334591 | null | CO_2519196586462509760864603 | 2519196586462509760864603476530553205110986791549655055172758207865710104479652660114248177844963868265753563660691933087632485294822968215270475081686591 | 10009435530139563760277481770482350250809668576836746412785930129036612330256476022104381064706902506021729174051967287800285815688515049958609331086559165 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.239143,
2.794613,
0.396692
],
[
1.303666,
2.386329,
-0.056953
],
[
-0.830833,
2.584326,
-0.051248
],
[
0.352855,
3.675388,
0.741195
],
[
-0.348913,
1.296282,
1.495812
],
[
0.187762,
-1.335539,
-1.044652
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
35,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_146429"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001870633573462101974659 | 10018706335734621019746596902105868160262260142252236786129673963526080695347289397009295115671753083269207080411103015481100405321010497687842904084891326 | 2025-04-16T18:01:36 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -13,583.079118 | [
[
-1.0829173654645972,
1.813878963831754,
5.68248962621634
],
[
-1.0192964413982417,
-0.9143414313632162,
-1.0819958820223359
],
[
1.4064634689358888,
0.14568642937739523,
-4.3890055808849455
],
[
0.6955317941418158,
-1.0448413816667799,
-0.211441369228005... | [] | null | null | null | null | null | null | 6.062471 | 3.422919 | null | CO_6069559110359521438299349 | 6069559110359521438299349021555591623245076717953921850065196547663318660332156866858346844080201396363455541648929464279159045976849912699126090408033257 | 503394106041254751825164200509301429109877493246405335074578662329757729110416022756421980698280743038722961546683605299308095584872601850085783125949706 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.635298,
-1.430438,
-0.055357
],
[
-0.333811,
-1.758826,
0.176941
],
[
1.209543,
-1.349566,
-0.852973
],
[
-0.275736,
0.687707,
0.059305
]
] | [
false,
false,
false
] | CH2Cl | CClH2 | A2BC | [
"C",
"Cl",
"H"
] | [
0.25,
0.25,
0.5
] | [
6,
1,
1,
17
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"SN2_149720"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001895867653517497205175 | 10018958676535174972051755104543381404387892824359448613359471349766920880260296179644732866797434378247802924414567172478160968242533194689526175389081695 | 2025-04-16T19:03:57 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,894.592129 | [
[
-0.8977567862851945,
-3.8488902996553858,
0.02251515207556695
],
[
0.20876742173930057,
1.3960273604198756,
-0.19186447406598867
],
[
-0.14800967836854317,
1.5379574077963112,
1.5766067476421874
],
[
-0.5959287928495675,
0.7932018399321329,
-1.4612567667... | [] | null | null | null | null | null | null | 3.952269 | 1.850378 | null | CO_6888272737154484505207646 | 6888272737154484505207646487720148885688291021468142157344355805829213594931991085979351732619406469526974566795627564935862983551643178644784794744067146 | 6942224134291247514793304424272556018058532123089279298603814249032183983292484354469498450124056456807604657718454944197725284476597926399189721591330892 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.488994,
-0.151243,
-0.349033
],
[
1.840263,
0.791166,
-0.632
],
[
1.720888,
-0.95965,
-1.148333
],
[
1.786471,
-0.488152,
0.697794
],
[
-0.796537,
-0.217446,
-0.526915
],
[
3.103874,
1.454301,
3.455917
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_336385"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001866490919365467194198 | 10018664909193654671941984102226881992069946928739596155297987606375229926114717869679014162499253246582946904744411988444823231210204941071381292491131946 | 2025-04-17T18:37:27 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.607568 | [
[
3.461171513337858,
-3.8146205772636055,
3.7121821631919887
],
[
-3.2156501691456363,
1.6928442734175353,
0.5366098389160017
],
[
1.4493787834675913,
1.0275404271941877,
0.28266196058966303
],
[
-0.7617942697946091,
-1.4296599634004046,
-2.368001616136761... | [] | null | null | null | null | null | null | 6.349121 | 3.027493 | null | CO_7004497399445528360822861 | 7004497399445528360822861003751331456848430155328342392556122821059853819119177206169194486810857127099017070133561454296650621552880828976992714793798811 | 3263436511889432493187872447809308699024759601934326856898335346386467266824523341747173801688072395606040982655513932824053994892400151045969742312422441 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.091542,
-1.08153,
1.15645
],
[
3.184192,
-1.599073,
0.789773
],
[
1.30226,
-1.906691,
1.201389
],
[
2.354461,
-0.65118,
2.247816
],
[
1.371314,
0.269791,
0.233868
],
[
-3.963892,
0.07079,
-1.139003
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_389318"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001806722248233254778497 | 10018067222482332547784974585424846003269508238614987846255532147316935701449776713211084445435381047268033654781283590089388270461948653759920181559355575 | 2025-04-16T21:27:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.880999 | [
[
4.245283474470407,
-5.330048434805565,
1.271433234521654
],
[
-1.312707670892499,
2.1718084324630955,
-0.19659787534166742
],
[
-0.9891440839183967,
0.9150556838751029,
0.7524740201344595
],
[
-0.20664780413383096,
-0.47573485323227804,
1.022680013412795... | [] | null | null | null | null | null | null | 6.931695 | 2.760397 | null | CO_1321933934158864631611353 | 13219339341588646316113538015395295095313899692883246717724028334589171862215830490948727436579219531895848255440902074005588775799552564042912237142537025 | 13257645120104700463383143915593016455957917319417315517675266761131976886869875827701716342073445797971001955103110237356316192737672971925724823350837597 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.378177,
-1.408569,
-0.490722
],
[
0.590599,
-1.984955,
-0.861697
],
[
-0.922567,
-2.361371,
-0.460204
],
[
-0.03388,
-0.97528,
0.423862
],
[
-1.095479,
-0.083935,
-1.400033
],
[
2.410392,
0.982986,
3.108443
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_311457"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001750390687798746922942 | 10017503906877987469229421258084119013221865113189434123663121126317282332839530136298924980620319450878786446847032721912238923719775148332640882555012652 | 2025-04-16T18:44:19 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.940225 | [
[
2.8599771008182255,
1.3284453945255406,
1.6973287918884963
],
[
1.1851470059438272,
-0.819734598109479,
0.19609702440820614
],
[
-0.3037856315297616,
0.3888176758912513,
-3.2401476419075412
],
[
-2.3812371419851797,
-1.9812408229291287,
-0.47126421871943... | [] | null | null | null | null | null | null | 3.581223 | 2.327015 | null | CO_7094290641430596111310124 | 7094290641430596111310124863259393432820946698841961012216318327635353863908161265926478791154383316728818931346944488495274016545812576722201452864640360 | 232495336617355936457953964093971296062794462071747304006943368455192105553064426675062679876694206462704547340789069805808019682452648940177956120462869 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.492079,
0.914778,
4.019163
],
[
4.266578,
1.983174,
3.769047
],
[
4.828034,
0.765635,
5.175493
],
[
3.569056,
0.503133,
3.918696
],
[
5.658388,
0.120221,
2.731222
],
[
-2.562429,
-0.203478,
-1.573754
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_52807"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001753882228651274763185 | 10017538822286512747631856505373766544261518351218172307949041014785568902176656828233902611990089249098093003537113283506342082336902288216234678634428406 | 2025-04-16T17:11:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -3,781.641339 | [
[
-4.454000502583959,
-0.28039476165164373,
-1.04100529546183
],
[
2.2361286966418814,
-1.3119851908498776,
0.15338945502754922
],
[
1.212131249870228,
0.675462789797743,
0.2596377300499003
],
[
1.0055446379962345,
0.9175044027099518,
0.6273857281714981
... | [] | null | null | null | null | null | null | 4.582623 | 2.522579 | null | CO_1195036536283721313566051 | 11950365362837213135660515144096155603695481174014757738929526728191343660805875875731047421954096414169889602864790907060331555072192226814724062962559119 | 98857749870754281363679240138051791103340525081335467421624661846960482282205515838931061749100116822778369093472566680924582711659247514904085221700396 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.368192,
-0.116268,
-0.577639
],
[
-1.397504,
0.613602,
-0.435796
],
[
0.037926,
0.388142,
-1.459992
],
[
0.396526,
-0.033793,
0.595736
]
] | [
false,
false,
false
] | CH2F | CFH2 | A2BC | [
"C",
"F",
"H"
] | [
0.25,
0.25,
0.5
] | [
6,
1,
1,
9
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"SN2_157915"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001737018674979981441439 | 10017370186749799814414398668815255297717259180746484698528594335764175173923826573411688188416076157815919633120345562113378404343823075945762573672055370 | 2025-04-16T18:09:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,316.866169 | [
[
4.0063143300668544,
-3.7613869107495272,
4.5930396013485675
],
[
-1.6211989357817105,
0.8585798560309701,
-2.3472029326606743
],
[
0.006828336288944925,
2.102104792080607,
-1.655859465883378
],
[
-3.4664834128683046,
2.867961919396035,
0.0795874758979496... | [] | null | null | null | null | null | null | 7.162025 | 3.290655 | null | CO_1036514423341389167109071 | 10365144233413891671090718050431841578126609877922035652552464212427572026569557973690204507493761250932365616143395414105586493420391368757946241911048082 | 13275141848414273280239880296401021136563833032440978391465359810081476406899286048125652405259583261592851775753624256835048623062083525848633578348427062 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.30576,
-1.864253,
-3.954199
],
[
0.748048,
-2.717936,
-3.479194
],
[
1.799854,
-2.017899,
-2.866059
],
[
2.339597,
-2.441377,
-4.483327
],
[
0.72341,
-0.60457,
-4.077965
],
[
-1.131338,
1.400227,
4.191498
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_61751"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001742840838691842337984 | 10017428408386918423379843787879803073979220670634094193251175853603689189468318289745245670455615562334152716077324027251260745205785690006822128252186768 | 2025-04-16T20:18:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,895.180119 | [
[
-3.2251056588422338,
0.2621687241920938,
0.6182577970422669
],
[
0.39845057171931103,
0.5284275596005644,
-0.03201126520516601
],
[
2.1212862515466986,
-0.5731878978994733,
-0.4060708078414494
],
[
-0.014660431327496032,
-0.23353383191208876,
0.124417233... | [] | null | null | null | null | null | null | 3.29428 | 1.42306 | null | CO_9275369935891855088760084 | 9275369935891855088760084044290354086876099600776740634204913235326829763911384072424446270801564654817168613544636977395965812942000148025743382134821800 | 850870956072227855289604741171481636742940797253118846393215211010886757272037764617078044472603872639784094578290661131744120064659740546595459853330246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.598783,
-1.315453,
-1.692865
],
[
-0.314292,
-1.03337,
-2.693802
],
[
-1.765936,
-1.288807,
-1.645474
],
[
-0.222286,
-2.29979,
-1.467873
],
[
-0.138863,
0.004488,
-0.02757
],
[
1.472775,
1.364089,
1.936173
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_298901"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001734432086213611932822 | 100173443208621361193282281624288020296865916821381880227864477132556527029514400543103985402468142404134528089730537276419619531124315975079119500923237 | 2025-04-16T21:23:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -15,232.538589 | [
[
-0.009420522690976055,
0.17393925569891802,
-0.10102122190260374
],
[
0.00951205397039711,
-0.17352325117615602,
0.10041752683496151
]
] | [] | null | null | null | null | null | null | 0.201368 | 0.201039 | null | CO_1006108571242903050038439 | 10061085712429030500384391378689551484646183049662078447681359849650966828895735847243896730718682176073572448141834624577790486595058659721377520879295572 | 10061085712429030500384391378689551484646183049662078447681359849650966828895735847243896730718682176073572448141834624577790486595058659721377520879295572 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.26164,
4.771997,
-2.76149
],
[
0.138515,
-2.526351,
1.461965
]
] | [
false,
false,
false
] | ClF | ClF | AB | [
"Cl",
"F"
] | [
0.5,
0.5
] | [
9,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_59745"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001701680973005393490704 | 10017016809730053934907047232869512917160021787443238143555488447940510399832094937694166387958591990318105918468567069505416497528999289638136682185765533 | 2025-04-16T17:48:31 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -72,745.919446 | [
[
0.007244340811706913,
0.03217633004052645,
-0.021149381973643782
],
[
-0.007239712825668771,
-0.032155761213690265,
0.02113704067754207
]
] | [] | null | null | null | null | null | null | 0.03918 | 0.039168 | null | CO_1271329436998159921492859 | 12713294369981599214928597657775576634569587830632110962602271326894130446867078279920355265937722261064760312671575957323304162735894262780610314811375368 | 11260092369321709017830283456019621336902360335872577375907495985929402591720442630809359626610216657423890936467380662715937712600308029102750014793726376 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.81936,
12.522066,
-8.230873
],
[
-0.724978,
-3.21996,
2.11651
]
] | [
false,
false,
false
] | BrF | BrF | AB | [
"Br",
"F"
] | [
0.5,
0.5
] | [
9,
35
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_53973"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001753649971956734816681 | 10017536499719567348166810454386052155339829190969161716414735172686983557715820276956319676031377330469100092541501125396919511507965601179793988840237180 | 2025-04-16T16:07:34 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,209.741763 | [
[
0.21432820407446512,
2.714934475720803,
-0.6177574603294765
],
[
-0.5986911862936681,
-1.5097796576927407,
0.13584578839828995
],
[
0.5695832109964306,
-1.1828098729945649,
-0.30309451894806555
],
[
-1.1471970062103818,
0.7665204719808952,
0.755408677503... | [] | null | null | null | null | null | null | 2.792567 | 1.464152 | null | CO_9345837987468949021407295 | 9345837987468949021407295988547922228124518498035228223050289178132393225488198398258442738424412147875579528168752399364256538632830419064680090448703232 | 10396825967131487164703879988881711277552044118411763380008588814158714912553607749300997154568479762113798781607351270911804401899663993928321145180600448 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.140863,
1.019297,
-1.052846
],
[
1.815521,
1.746065,
-0.515841
],
[
0.945743,
1.651654,
-1.938634
],
[
1.540423,
-0.008808,
-1.235431
],
[
-0.904089,
1.565231,
-0.314986
],
[
1.050567,
-2.641769,
0.762893
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_382020"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001726507003229966233316 | 10017265070032299662333169427965717274698532091633412860318660123003136782910024402901516508884992049353697514047539762016287255780850877429576837997119915 | 2025-04-16T21:52:07 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,144.884109 | [
[
1.1962850256756254,
0.3201003107555584,
0.6912437079671405
],
[
0.12626945684402974,
0.3677634247417249,
0.14611683207894258
],
[
-0.15381522974305842,
-0.2556772024425915,
-0.224262947436346
],
[
0.2241842716736976,
-0.09914637333648482,
0.0050347345888... | [] | null | null | null | null | null | null | 1.55804 | 0.669948 | null | CO_1037905881990060196310513 | 10379058819900601963105138832535568127874556324539561617857529736944736064273860209163327142023967722423304375727599849329909674617056173096577996913970977 | 10861534384719130652910762058721950408551277344145322649536796976023068054535632986633602609844338264750388315050998494929866492312905500305529671536208769 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.685317,
1.849648,
-2.195791
],
[
-4.507558,
2.509355,
-1.968207
],
[
-3.735403,
0.960257,
-1.587435
],
[
-3.620266,
1.665598,
-3.258225
],
[
-1.910594,
2.648021,
-1.557271
],
[
2.881312,
-3.111823,
2.128374
]
] | [
false,
false,
false
] | CH3Br2 | Br2CH3 | A3B2C | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_59704"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001731314086883035083002 | 10017313140868830350830027035585016268508010235792361988710552922894517705065508228346482211332140784042973103236720757904690281034759504278463165735418300 | 2025-04-16T20:13:01 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.561708 | [
[
-4.490724086017296,
-1.3104209315689852,
0.7796300137649423
],
[
1.613724224109438,
-0.6265722310701267,
-0.5784859134718056
],
[
-0.3338562279229329,
1.4471732910100805,
1.1040009271923652
],
[
0.44349321716654666,
-0.5851399289533137,
-1.97363652764778... | [] | null | null | null | null | null | null | 4.742534 | 2.319147 | null | CO_6913952764340578138222968 | 6913952764340578138222968909524247044543321181492926615775949187924129262025304891210483701746021151784754224759369816860273611900949177627709769723899649 | 6847484661531793607183223126801226429956997067515733743614845583377172992529543054657139396757212373079684925308692971649510548105601614983592111876652426 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.685004,
-1.244483,
-0.446157
],
[
-2.155227,
-1.75738,
0.447709
],
[
-1.840664,
-1.924294,
-1.35111
],
[
-2.373293,
-0.369917,
-0.219816
],
[
-0.018503,
-0.555804,
-0.303242
],
[
1.007459,
1.82186,
0.84786
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_327137"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001720810288637040806940 | 1001720810288637040806940655357774186473446114520886290295436731466589477809370341627659796211417599293912446538908452145513585427975885439183768875757944 | 2025-04-16T18:58:19 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -3,764.120623 | [
[
-0.27899248188208636,
1.9320000799246264,
-0.034658987439654856
],
[
-0.42313007859871626,
-2.493479173147597,
-0.18909590997383718
],
[
0.7033458914568852,
0.5604136279928561,
0.22375232631013753
]
] | [] | null | null | null | null | null | null | 2.536185 | 1.805087 | null | CO_1108821200011751463618183 | 11088212000117514636181831330369493589336891066415049472057308567015007575657914600737164559137694973503548031902938272610078327144550513482287414144629699 | 11088212000117514636181831330369493589336891066415049472057308567015007575657914600737164559137694973503548031902938272610078327144550513482287414144629699 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.450405,
0.523385,
-0.12129
],
[
0.185122,
1.559938,
0.094538
],
[
0.279701,
-0.52225,
0.070356
]
] | [
false,
false,
false
] | CHF | CFH | ABC | [
"C",
"F",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
6,
1,
9
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"SN2_134344"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001767188005719341671392 | 10017671880057193416713925265605092305368437475309568146079077354506897836742701362254550532431600606892299015881782116647999860480850078138222571036410565 | 2025-04-16T21:52:07 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.868673 | [
[
-2.400369236266864,
-0.8852622524235495,
-1.3789377506430254
],
[
0.33512583875939683,
1.0858062571937404,
0.9188074378900245
],
[
1.0055497802029436,
-0.4681171882134942,
3.0944442432480064
],
[
1.0941032077187895,
0.34659450238258677,
-2.10673946298747... | [] | null | null | null | null | null | null | 3.287225 | 1.774986 | null | CO_8430596393996930003447895 | 8430596393996930003447895493554370391804528311730980290882987457139635383643388649629454453007467870164299209312144502533505015165173596033260422804491244 | 10206155793025721846836533560506675909905378660317449347003393482413324932702651131266895319876962483409195381736937834646302191813858929245796931741935162 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.866943,
-1.025575,
-2.001028
],
[
-3.884728,
-0.64867,
-1.922428
],
[
-2.621608,
-1.712702,
-1.281851
],
[
-3.150928,
-1.827718,
-2.681736
],
[
-1.909834,
-0.129005,
-2.290197
],
[
1.258498,
0.328674,
1.100113
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_261439"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001707159804237867060056 | 10017071598042378670600561961206641416731766663245668694163165526608021554740369227369403261218019936677873155918853751087983403286895678570901958886733600 | 2025-04-16T21:13:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,208.250081 | [
[
-1.9205010772818532,
3.0790129951348244,
4.988019697759942
],
[
-1.2138266354222012,
0.6941161446348149,
0.702197122478084
],
[
1.9705239499268017,
-1.6722924158634829,
-1.7535084286261882
],
[
0.569089559152362,
-1.6213053794605878,
-4.035669645506797
... | [] | null | null | null | null | null | null | 6.168386 | 2.732031 | null | CO_1298199721839681234025390 | 12981997218396812340253903921028947040444707906921887750754961436943112188454252798875424242269045282405822025842286822008112606393495768201362146788240923 | 13163579671622054372836998325657234737600290013502615945969340302306949622280047346498545170478507659875378844544717034878162241852810005448533130681099187 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.259201,
-0.065558,
-1.301995
],
[
-1.196827,
-0.288808,
-2.376333
],
[
-0.99374,
0.968225,
-0.840209
],
[
-2.161522,
0.208704,
-0.341794
],
[
1.090246,
2.611353,
0.757424
],
[
-0.495308,
-1.733813,
-0.285652
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
35,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_154179"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001712644559008331694526 | 10017126445590083316945262969526677782496556279981549979789992555931846069439601462348737379492449076455174979506324951760179020198144310443222221157261044 | 2025-04-16T16:06:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,698.349879 | [
[
-0.37296990903463606,
1.493696377768851,
-1.4309511715050465
],
[
0.24164103500957393,
-0.5455151124947312,
0.16585210720759813
],
[
-0.5469086505128832,
-1.1862777771991468,
-0.45513260205247696
],
[
0.16777117875141487,
-0.133679376711768,
0.9536885686... | [] | null | null | null | null | null | null | 2.10187 | 1.012962 | null | CO_7274087860402675238818421 | 7274087860402675238818421308571277535475121664817815145573851661757424380513605019680228383523128366360536824944009275088293933429000432455292541513946337 | 9800251590195804039160090524521271526242978761807969516145714095531400165499301974535632638663603707566572985973840859648448713348540491801691138853137323 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.328008,
-0.955917,
-2.792554
],
[
-4.350251,
-0.565084,
-2.701001
],
[
-3.26248,
-1.928124,
-3.193183
],
[
-2.85896,
-0.31508,
-3.57219
],
[
-2.50865,
-0.999842,
-1.272191
],
[
1.378996,
0.481908,
0.90281
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_217109"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001753331415912331291453 | 10017533314159123312914535597942578312526378976996875412911177192525325445138150703823963071077486798768202508388395701386225673518250943327326228259541927 | 2025-04-16T15:45:48 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -13,601.655389 | [
[
-1.6058561336239237,
0.8920484226174803,
0.9432612018949026
],
[
-0.0100458150267963,
-2.1075359908067037,
-0.7009331680689999
],
[
1.484065024602804,
-0.3108253125144484,
-0.762686442658629
],
[
0.06600845064136639,
1.7669650693630958,
0.703755725331596... | [] | null | null | null | null | null | null | 2.221062 | 1.639173 | null | CO_8148621247829138502940894 | 8148621247829138502940894612519122903085250202637677067829924371140073647177168403389932904801442129261752201637818630106362331724717560755064993733157065 | 8713613296762774222443028075704206646774654721492132146250150429136371453620317675594919063831415230961137808313439692113503862218669605485454993815691394 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.608173,
0.191502,
-0.948289
],
[
-0.400765,
1.299768,
-1.158487
],
[
-1.690437,
0.201202,
-0.574722
],
[
-0.460161,
-0.662552,
-1.68306
],
[
0.364729,
-0.116908,
0.535647
]
] | [
false,
false,
false
] | CH3Cl | CClH3 | A3BC | [
"C",
"Cl",
"H"
] | [
0.2,
0.2,
0.6
] | [
6,
1,
1,
1,
17
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"SN2_242870"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001731751677340906183186 | 10017317516773409061831862636853262057155454731345639649464506466781822732558774545075778431163815931103938378254071593662447302927132809691556969392680886 | 2025-04-16T21:22:14 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.00433 | [
[
-2.7171183709101356,
1.409075709944085,
0.7713227788264753
],
[
0.4930409499115793,
-0.5376814747941674,
0.8652390137191872
],
[
-0.7403908628095384,
-1.2332862882712516,
-0.4009116318502614
],
[
1.2391154937966284,
-0.7617983835599764,
-1.13162229053001... | [] | null | null | null | null | null | null | 3.156448 | 1.62445 | null | CO_6572287830473938053928808 | 657228783047393805392880853046161707599642599617128521822689782452975738371912764227821114310063395845688719050768674971847002829999048974810603068022568 | 11857507901099312921949852344221809759253667383393291926071518483688676858832961270725986744769289821534954413657118542742234174110764015658289663814562216 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.513155,
-0.546742,
-0.746683
],
[
-2.204165,
-0.081066,
-0.031266
],
[
-1.369704,
-1.562053,
-0.499812
],
[
-2.159919,
-0.234545,
-1.575852
],
[
0.153808,
0.162041,
-0.401221
],
[
1.047715,
-0.057035,
2.292194
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_436639"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001762685956371070883477 | 10017626859563710708834778183712339309794214224937955026533404006101590821099057765034301565885047487863924648991962825730694049746255704074403260997458166 | 2025-04-16T16:55:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,210.497515 | [
[
0.3461815831838502,
-0.6319710338939563,
-0.6627075460559493
],
[
-0.04672826080646157,
0.3242829816926981,
0.3502099879197184
],
[
-0.12310699971796518,
0.09002975506201352,
0.5272273685546727
],
[
0.008433219002838825,
0.11487432677677925,
0.1175894119... | [] | null | null | null | null | null | null | 0.978984 | 0.44137 | null | CO_1004292951193634804382034 | 10042929511936348043820349864284867043667854385209532876111210806240904656843264365192730388229994211512384341943256651658584942857264704054097815441235155 | 529667019878742187870857784091930654466580977390672321500918977967764549909259466485540922132703041148772526013151236606826368646403324326795339235941906 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.959182,
0.787423,
-1.138588
],
[
-0.578781,
-0.247379,
-1.135027
],
[
-0.583048,
1.282924,
-2.043189
],
[
-2.042684,
0.791208,
-1.121865
],
[
-0.242169,
1.790437,
0.609011
],
[
0.622702,
-2.898413,
-0.60417
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_449936"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001746076004214455888368 | 10017460760042144558883689317050621088131919271149359377835581751684137479729156736999331600595519983456598041766782248275048083984439714097633748852748764 | 2025-04-16T16:55:31 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.487053 | [
[
-3.4502530658325363,
-0.017218679165247445,
1.2402431797279228
],
[
0.9426333384557277,
0.9787264873465362,
-0.8674532479281034
],
[
2.265517436425433,
-0.2822845226172189,
0.18163405381833755
],
[
0.11131591973411797,
-0.46848074222782393,
0.20483877581... | [] | null | null | null | null | null | null | 3.666435 | 1.481879 | null | CO_3278346837016430891392707 | 3278346837016430891392707288250032635370086108506616019970323677426730534310951387519461577131566859912975200194231618709242484237164891254828476189498455 | 4369254560395644816376728301633331038727002802394532895985382758672878194888007258895987639834564604571166577837158559829743667580420694063472936745328457 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.668099,
0.656245,
-3.361447
],
[
0.911462,
0.939023,
-4.343936
],
[
-0.501273,
0.633547,
-3.357772
],
[
1.080192,
-0.299982,
-3.124073
],
[
1.125031,
1.975091,
-1.703293
],
[
-3.830917,
-6.464109,
7.13347
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_14463"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001705586245574794402844 | 10017055862455747944028445405047518670980357684507638088119949465004137939201333423951106017154649269714758874059195718604945502895111277385224953675383361 | 2025-04-16T18:28:43 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,274.086197 | [
[
-3.4036487322077624,
-2.423822841066832,
-2.3413603573978534
],
[
1.53428535798538,
1.7596641642775894,
0.05630973456743083
],
[
0.10903123729328794,
0.48874823575086596,
0.3538568409177753
],
[
1.6603213586448191,
-0.6933916077095099,
0.1867433504044477... | [] | null | null | null | null | null | null | 4.789751 | 2.45248 | null | CO_1082108416361290894095148 | 10821084163612908940951486991992450363874822478177475057453304988373109999954305084617083706654210971850187996529940106018526850733447095607521500740579059 | 143107109208911900754117771150650743536397271067783983709915677300856778778685671481122590683869547718057885011338891617847437392886203257543360324345402 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.297364,
-0.976688,
-2.254035
],
[
0.752046,
-1.968695,
-1.936295
],
[
2.300231,
-1.183302,
-2.616064
],
[
0.578079,
-0.700111,
-3.09328
],
[
0.628312,
0.541398,
-1.030935
],
[
-0.84368,
-0.358148,
1.430366
]
] | [
false,
false,
false
] | CH3I2 | CH3I2 | A3B2C | [
"C",
"H",
"I"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
6,
1,
1,
1,
53,
53
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_308177"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001791931940873978275277 | 10017919319408739782752778723077352061894825347061129435298835582550968871527275022065314226525236521557789850619427421065659685192217665727335323281535158 | 2025-04-17T17:45:49 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.22148 | [
[
5.630218580798195,
2.363927445761182,
4.844395293272875
],
[
-1.3092382240259044,
-0.29351973005581805,
0.3556494141765495
],
[
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2.037326357284045
],
[
-1.2938722819379267,
3.3374119675885145,
-1.3485462805512094
... | [] | null | null | null | null | null | null | 7.794593 | 3.910255 | null | CO_2074875829705860937024828 | 2074875829705860937024828172238423698959915578993053831228727892197750756327497643869053450378252362127874574477262438350094178821033999383964695562129223 | 3750340512360039144738950819889349792949734267711098928969999171773942012487467127417340652666216883964058228566745192790154586617120671156459056479156299 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.77658,
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1.844435
],
[
0.347646,
-2.931502,
2.068795
],
[
-1.181785,
-3.384402,
2.691721
],
[
-0.972707,
-2.029986,
2.083761
],
[
-0.828017,
-3.691837,
0.433275
],
[
0.387597,
1.681508,
-0.476916
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_438953"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001754996705155336543246 | 10017549967051553365432464329882958595861440267240781593650872334238159236037697409447831090860372239784282715910282513468871138879025189886090778825138550 | 2025-04-16T17:41:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.623832 | [
[
-0.29829169788181464,
-0.9857707963172612,
1.2508932040430323
],
[
-0.15880728401620228,
0.7740183235833582,
-1.4787690659131554
],
[
-0.6283241808958994,
1.0642326431666003,
1.3670669664551878
],
[
-0.10374299191370288,
-1.4438776507302515,
-0.984972211... | [] | null | null | null | null | null | null | 1.842893 | 1.371862 | null | CO_1178120677374811676707857 | 11781206773748116767078570024704817850179014455025929655987319554633662470864123495236640324236928884737331488933671792013825360805295095850337054302107485 | 9385521246565443043335124445639645179216540773931899419444194305158894879158731917258439676980923432442565412344176122026304235056563317029772380740450110 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.032516,
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-2.007772
],
[
0.188588,
-1.661242,
-1.215482
],
[
0.805575,
-0.703914,
-2.727356
],
[
-0.931345,
-1.041554,
-2.546563
],
[
-1.457441,
0.351598,
-0.737436
],
[
8.597403,
-1.100758,
6.402239
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_73890"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001732115345603816956902 | 10017321153456038169569023998680830959606447654511754532998956401833361798655101902668335385001662680264185317377183293622560779889244649056165371324333540 | 2025-04-16T16:45:20 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,515.26057 | [
[
-0.41221677330010364,
1.9357549192635732,
2.0370183391021732
],
[
1.0035618030892257,
0.20087002067554452,
-0.40753942207755345
],
[
-1.9276780551856714,
-0.08167881136651946,
0.10915156493027965
],
[
1.6950358819169316,
-0.8067644101272472,
-2.042636199... | [] | null | null | null | null | null | null | 2.840161 | 1.817211 | null | CO_1103964274677129842234666 | 11039642746771298422346661746475210179078802937509801551651603546087325738454059231452896869006186367278205885012912002047434653208637976553196364188308240 | 7025639985190171802092457388720647778289764284288948495548990393591151367248973364196620677919640130969862044324566196381741858472493832745147053230564625 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.25566,
-1.278455,
0.531658
],
[
0.291855,
-0.53914,
1.354282
],
[
1.24904,
-1.839574,
0.518189
],
[
-0.761566,
-1.658262,
0.971875
],
[
0.171184,
-0.518148,
-0.609529
],
[
-0.428216,
1.819004,
-0.060948
]
] | [
false,
false,
false
] | CH3F2 | CF2H3 | A3B2C | [
"C",
"F",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
9,
9
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_300425"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001740173092607286266821 | 10017401730926072862668219562963288322269623555415180897404769270391355275624779533285020844472353912962286449351649709963202122690670772341919578768627190 | 2025-04-16T18:07:55 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.673951 | [
[
5.886279391861281,
-0.5209461630595704,
2.772122499194139
],
[
-0.4064790990541478,
0.01651316840476605,
0.2814771961638984
],
[
-3.056330207120542,
-0.6858865570176543,
-0.1899006653238032
],
[
0.2988696819159116,
-1.713649641762344,
-2.901708165144834
... | [] | null | null | null | null | null | null | 6.527199 | 2.925599 | null | CO_1876483372664271221646289 | 1876483372664271221646289129380316945970026107171337088673705265395125039209473669682835903447769384267852948029983156342281557559703613648803969920733012 | 9905627697025723014527137245705283891696502551140733029318418880743900043845403741246722750373684681415684427987547230612369165376719928659651978730162416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.899198,
1.230697,
-1.179356
],
[
-1.10737,
0.427944,
-0.491453
],
[
0.240049,
1.604351,
-0.893689
],
[
-0.70018,
0.880715,
-2.105971
],
[
-1.967194,
2.470209,
-1.348588
],
[
1.154428,
-1.494021,
0.95695
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
17,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_259263"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001732146936273272073353 | 10017321469362732720733538314797317163293524268347564668015479658334758280975186048471813484295199966363501631275487944953265919317927380616163993900766887 | 2025-04-16T18:27:12 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.0879 | [
[
-1.4885824531967027,
3.326295030904224,
4.9423414755634685
],
[
1.156924518641888,
-0.08766022621048417,
-0.012881227806165402
],
[
-1.4956714993657962,
-1.4061431094579149,
-1.5889763258808027
],
[
0.6708528014830815,
-0.5181868549394952,
-2.76419321644... | [] | null | null | null | null | null | null | 6.140591 | 2.450788 | null | CO_1310816138508841738025223 | 13108161385088417380252236450843571219694986498531896936540033275369570384905003631897176219555485947707979458925372497043630725641318326564501098009840594 | 6743117635425439213997695599222384756150919019255996002811128503395330345400795776415949812422943940455022165137407898607206842365855200236991884677377733 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.824887,
-1.954687,
-0.235903
],
[
-1.471018,
-2.573839,
0.409399
],
[
0.072228,
-1.44111,
0.307411
],
[
-0.805884,
-2.384481,
-1.156365
],
[
-2.12873,
-0.482412,
-0.211076
],
[
2.549553,
1.548739,
0.320192
]
] | [
false,
false,
false
] | CH3Cl2 | CCl2H3 | A3B2C | [
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_376948"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001785591611443654435171 | 10017855916114436544351711735330124172465712898099044311710379401847328932451196224962832942446740085353840340956825452277172569696964055689644752859287157 | 2025-04-17T17:35:57 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,144.925622 | [
[
0.6729770470745892,
-1.841239617289257,
0.24828579451900584
],
[
-0.2677860708010579,
0.17379218858703926,
-2.3765597907626295
],
[
-1.205455122899871,
-0.15957295859517953,
2.034311995711201
],
[
1.1696746201769725,
1.3150057230707726,
0.299548967422176... | [] | null | null | null | null | null | null | 2.397905 | 1.575889 | null | CO_1149613548096189626953933 | 11496135480961896269539336025307525479988285483395382102867964729066492375778755520770064088187120606081926223633924467016682627987901390282983126014842122 | 10646365768928466773416711170690180943345505731020377853427861622523875067104968940429814929136568040256506994487547288767703826214978377829468956321232035 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.582531,
-0.895395,
-1.721603
],
[
0.865061,
-0.96184,
-0.582617
],
[
1.409872,
-1.017773,
-2.530517
],
[
-0.239467,
-1.666925,
-1.926513
],
[
-0.091557,
-0.605694,
2.524898
],
[
-0.066461,
0.863377,
-2.085776
]
] | [
false,
false,
false
] | CH3Br2 | Br2CH3 | A3B2C | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_127178"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001712280075361951575615 | 10017122800753619515756158406172001735053239794943787258557864107969429156642615246617462812470864168915004206248475688132661134840504939544596330299494051 | 2025-04-16T16:05:15 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.63062 | [
[
-7.185694972631563,
-3.419686760712613,
-3.903066532659232
],
[
1.2909093424321731,
-0.43743775454597167,
-1.3058870479136178
],
[
5.088466020952474,
3.239469384842618,
2.596473459764463
],
[
-0.7019333272739097,
1.50809147123016,
2.604042273819511
],
... | [] | null | null | null | null | null | null | 8.863543 | 3.693218 | null | CO_2185660784641041704639043 | 2185660784641041704639043215813084544842705568798634824023536844783304263849647112867571108436004210808046934801982776823419141199468500220025496518244457 | 10935646904481604395309086846693751934977756154037033581815989268786095546407501136247258713807990508415602404681881356917286088609676076450109613294710023 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.266941,
3.592562,
8.354961
],
[
4.590578,
3.125175,
9.132442
],
[
5.958921,
4.047132,
8.831571
],
[
5.542859,
2.96679,
7.378853
],
[
3.943543,
4.918939,
7.881619
],
[
-2.164797,
-2.175782,
-3.952079
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_102031"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001792985464478965756872 | 10017929854644789657568728055060348681223353962652161600755521765325351497176402403560100557633338000561101273963620016879587438000269301824209510213177686 | 2025-04-16T18:52:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,316.690685 | [
[
-0.570516007293452,
4.784227361011646,
2.6555003363569547
],
[
-0.5705957114974421,
-0.6748410970066191,
0.4141780109389345
],
[
-1.9917278392915614,
-0.047213685119795706,
-0.8512959202276035
],
[
0.6512321975640376,
-2.0055860863724457,
-3.191543504093... | [] | null | null | null | null | null | null | 5.501455 | 2.640143 | null | CO_2352758884565596139382859 | 2352758884565596139382859188655805125488882585502063876572258812972047410901940521990878271301379202031032293883565804973628341187697490468671727707721228 | 6584792993467452893198422914981471254119501859395733882667328980075713817176289421268340539248357118165571362530253810209668236649451391598622164364034989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.75313,
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0.189462
],
[
0.237186,
-2.336857,
0.929084
],
[
1.678738,
-1.297738,
0.680184
],
[
1.098606,
-2.292441,
-0.599494
],
[
-0.629488,
-0.443934,
-0.435609
],
[
0.351999,
2.68843,
0.584311
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
17,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_406054"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001729388062653541886978 | 10017293880626535418869780172303832008145502655256398557505989665033419504044783872311405071413158643898388753721422577476363717425682930431595373979444006 | 2025-04-16T19:49:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.76684 | [
[
-0.9396318323996565,
-0.45356268634420455,
-0.9213569439763706
],
[
0.8670423856120505,
-0.7421608103587927,
-0.08086942803051529
],
[
-0.5132030281970859,
-0.14914404916855917,
0.31529286170326937
],
[
0.7170272466269785,
1.1255832829709107,
0.281537874... | [] | null | null | null | null | null | null | 1.39195 | 0.875571 | null | CO_1086719861803051538989101 | 10867198618030515389891014514694457198077020780855490333529937604724553918845251621199046209333210721917284233088902617665523372448880957825674942696769009 | 5023422535805347111175979689370565711841035082726462325604585282047521849466688804944427544946337682202912203302160881308729345055286134716069243016583357 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3562,
0.246285,
-1.400418
],
[
0.350905,
-0.48071,
-1.697436
],
[
-0.404916,
0.983131,
-2.210616
],
[
-1.269455,
-0.371912,
-1.204691
],
[
0.376114,
1.138881,
0.109487
],
[
-0.570783,
-2.439356,
0.5696
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_279162"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001736375144015090859419 | 10017363751440150908594196575957426721194178617236580820954273115624709770568912593003550254334311052121583486342735788370067341302090986830692326800664800 | 2025-04-16T18:44:29 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,144.253241 | [
[
3.745607021021472,
-0.46777163192264615,
-2.0844865634540666
],
[
1.1741647950753134,
-1.778736094740778,
-0.3966487424884606
],
[
-1.0388517392920806,
0.35118032232571583,
-0.0976026828824286
],
[
-2.0441665206484205,
2.847414689828021,
2.05974432165281... | [] | null | null | null | null | null | null | 4.312014 | 2.297029 | null | CO_1237636275132866835272690 | 12376362751328668352726907498185033501943011425959744451077544698447133134320247189178568750131115313452942909836749551733974045706941297440801621506419971 | 2650718781734161474423720071913768866441281111815366699877090374310505373022377317190621976696676449305568491049707585585825944384378677586326099252061685 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.202214,
-0.67193,
2.480358
],
[
-2.237698,
-1.694157,
2.720493
],
[
-2.351216,
-0.502687,
1.436099
],
[
-2.769261,
-0.373879,
3.253093
],
[
-0.256436,
0.135153,
2.51428
],
[
0.844192,
0.053484,
-3.151189
]
] | [
false,
false,
false
] | CH3Br2 | Br2CH3 | A3B2C | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_355526"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001759045156099221582741 | 10017590451560992215827413435837674418956024736328267267704536841682929131842674930898706838827036444237443855210166698790528464744717762714564285372273326 | 2025-04-16T18:26:59 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,316.846864 | [
[
-4.9816335912479754,
-2.2551157806943705,
-2.662273136813442
],
[
1.0765564557655047,
-0.567015707186603,
-1.6028654262019415
],
[
3.1773592411073808,
2.212575333031758,
1.2374735871944296
],
[
-0.9686791296577272,
1.5515138073433747,
2.826310559273417
... | [] | null | null | null | null | null | null | 6.081934 | 2.942817 | null | CO_1319115281143756237219694 | 1319115281143756237219694193935971129968426050574803637082199137105004431847079903930500120769561452848954055732458441462022309773467953467327914960922664 | 7710016860303226716307087887082876000712621280346925301605990743310904182679943513034323180156487926682467301731874159249359146559834226860588870407845151 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.016268,
0.537655,
0.66853
],
[
-0.650691,
0.103576,
1.476952
],
[
0.735605,
0.982798,
1.194975
],
[
0.329756,
-0.097458,
-0.308774
],
[
-1.335817,
1.882803,
0.162835
],
[
2.46629,
-4.024721,
-1.015837
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
17,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_403939"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001704287240834966496976 | 10017042872408349664969767838035946664972070747246279022853042835054437582330774780391723338115942626210753279393070003569529161154947365783347819022292398 | 2025-04-16T21:27:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,895.560277 | [
[
2.1941029838708443,
1.5858395797882832,
-1.22520376776597
],
[
-2.2992662532775863,
2.0437731418351786,
-1.6728714283389217
],
[
-1.2325324407677052,
-1.949071691977995,
-2.294838813301096
],
[
-1.3843617502797292,
-1.1484259936138441,
4.442179083580529
... | [] | null | null | null | null | null | null | 4.792525 | 2.910333 | null | CO_8252317972104863226080965 | 825231797210486322608096593445690311940051017086091061705416708411695092395286603714784989626672899350067464383983288625760954490763125355272629573143041 | 5485404523093680552365180714575860981987108112706399958708152663551755959878527961971872875640344553068565792842685424169618734460519466523148804525542040 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.618968,
1.773777,
1.890146
],
[
-3.051903,
0.793351,
2.357589
],
[
-3.27605,
2.646938,
2.675366
],
[
-3.152922,
2.070652,
0.624501
],
[
-5.074376,
1.783336,
1.751817
],
[
1.450265,
-0.607616,
-0.618202
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
9,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_411880"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001757470164560274636150 | 10017574701645602746361502610841636261006204980122979032680179670996970767070098812703694565700931386245977110328682982112708967547142187991000165581271677 | 2025-04-17T17:45:49 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,696.243626 | [
[
1.68390711815721,
4.26173802171869,
0.346322993868349
],
[
0.841850200723753,
-0.39066115699644505,
2.3080208601997403
],
[
-2.1625606879175434,
-3.8094274627081384,
-0.8123930695909712
],
[
-0.8628741128536961,
1.7409151643957295,
-2.539043752575801
]... | [] | null | null | null | null | null | null | 4.595421 | 2.832243 | null | CO_1109619447002989617807396 | 11096194470029896178073969854713520067631534468141080166789770379881127306809719715585641329544332220530893187868028255326144575171814702581943509692200599 | 12243938105598962371755818439581408574943709145378870745703116368462273987437212551827372311372854675763013210810261058788782307727168061089846801515238126 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.226538,
2.764194,
0.815267
],
[
-0.078683,
2.564124,
-0.274768
],
[
1.08592,
3.715811,
0.969903
],
[
0.211873,
2.043842,
1.765036
],
[
-1.008769,
4.686369,
0.667995
],
[
0.274919,
-1.973155,
-0.352975
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_143316"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001791266366427316505566 | 10017912663664273165055664911423222018621197500969162719546790433120589213436006918009537909498330529445632790612283637037812102411116736610796353962366551 | 2025-04-16T20:38:45 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,831.117767 | [
[
-0.7855425230390057,
0.16190700622041646,
-2.6254446523632398
],
[
-0.4048392493346324,
0.9685114937190121,
0.3503452279561664
],
[
-0.09416614613877178,
0.15596107260274417,
-0.1840143813039559
],
[
2.088138044438162,
-0.005192600334796736,
0.1798759333... | [] | null | null | null | null | null | null | 2.745223 | 1.762206 | null | CO_8256476029367905035667975 | 825647602936790503566797578844541076456664019752607361930842135896189318098529022860720972805073279368323236380471367577609549374615101999937944203172121 | 264456609006923371225712510673263830345201072454471745473144519001259300620509587466270311383179763646309533649629700818965901116603009875189258737557372 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.946521,
1.391407,
-0.519249
],
[
1.317664,
0.354354,
-0.624521
],
[
1.36541,
1.974009,
-1.354202
],
[
-0.196447,
1.411736,
-0.567695
],
[
1.407468,
1.9821,
0.599535
],
[
-0.595228,
-0.85507,
0.007603
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_347557"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001717113185213460069030 | 10017171131852134600690304873556588629034566801469569865542467361796369073107914513845571519319809631406313934890515657593640433153018225176103563095160452 | 2025-04-16T16:07:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -71,077.311455 | [
[
1.595073954596392,
-0.08133428351701323,
0.3316934157811073
],
[
-1.2093781123982035,
-1.3581380387255968,
0.16547878300052124
],
[
-0.3854171345945578,
1.4401032710058104,
-0.49785354117057734
]
] | [] | null | null | null | null | null | null | 1.826066 | 1.676337 | null | CO_3370933554366502469472877 | 3370933554366502469472877770630637078241472313372537431128102924910383921511187343150108875617670635806504585410372765822917418770084549110673372213864275 | 8594867863867240473181836131248439567845390530298813361287363428346301996496306675601591269374920405376298934190026742863920148195780895434450596053887359 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.631296,
1.38299,
-0.528332
],
[
0.30488,
2.098167,
-0.557647
],
[
0.099511,
-0.297032,
0.106504
]
] | [
false,
false,
false
] | CHBr | BrCH | ABC | [
"Br",
"C",
"H"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
6,
1,
35
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"SN2_243973",
"SN2_253674",
"SN2_284606"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001740510171804989495910 | 10017405101718049894959107735717434821223316916489983704701823574454974155932628778015788139452812231050351385312639312811449149031452301493973062960641999 | 2025-04-16T17:02:50 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -82,548.529944 | [
[
-0.02511916555302889,
-0.07658545562120735,
0.06629589999640217
],
[
0.025064143941242078,
0.07636074118802194,
-0.06615243242921973
]
] | [] | null | null | null | null | null | null | 0.104362 | 0.104227 | null | CO_8530283951627944371237101 | 853028395162794437123710149294049911950191440227681603840543956121700362504293240658500356226403948029103988616649310150124418789290364654730749881829118 | 853028395162794437123710149294049911950191440227681603840543956121700362504293240658500356226403948029103988616649310150124418789290364654730749881829118 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.90218,
-5.794149,
5.020479
],
[
0.923916,
2.814301,
-2.438518
]
] | [
false,
false,
false
] | BrCl | BrCl | AB | [
"Br",
"Cl"
] | [
0.5,
0.5
] | [
17,
35
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_71611"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001940298206856326609389 | 10019402982068563266093893999194465581085406221222866538908917426736759452456473246698318562017583069011102534108754710155837123142692910889397430577962336 | 2025-04-16T21:44:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,895.233875 | [
[
1.313290797133305,
1.6044682520331517,
-1.066037557721476
],
[
-2.271841836456891,
2.0226371295989782,
-1.6243331107708752
],
[
-1.2015480742423361,
-1.9616767832838846,
-2.3078208283587585
],
[
-1.3292074695598215,
-1.0851449694109567,
4.304269213409226... | [] | null | null | null | null | null | null | 4.633688 | 2.902853 | null | CO_4840591466764064025807643 | 4840591466764064025807643257044991101463142915825163031926525531768066796242829669974378266997969815543306876625463520234365786572495084148314373269816891 | 10654165157718869598394237511928584439397446700170994228849909792480041697226256679734659315386725195344893470958412340006856777551374602324211021064933767 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.706928,
0.140057,
-1.38162
],
[
4.273994,
-0.84037,
-0.914178
],
[
4.049847,
1.013218,
-0.5964
],
[
4.172975,
0.436931,
-2.647265
],
[
2.251521,
0.149615,
-1.519949
],
[
-1.037775,
-0.052767,
0.492964
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
9,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_300360"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001972025615069004512169 | 10019720256150690045121692653705397522503450210732843245136685657267288556893677730665863521144923977513698363419121986052562057126920861658888734132251825 | 2025-04-16T17:56:50 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.011976 | [
[
4.123720679427169,
-3.353778068881402,
-3.6755295422112355
],
[
-0.5817764115449253,
1.402058140448247,
0.31665451803982525
],
[
-1.3469614524434808,
0.21971209449883847,
1.2916801592178597
],
[
-1.2075783400500366,
0.42158124593795104,
-1.52440409357327... | [] | null | null | null | null | null | null | 6.462385 | 2.639467 | null | CO_2830763751799750580757761 | 2830763751799750580757761943014322242879177964200421459670510811014431514027936577858335611923295124190858834381166696510325529307662096069780371057500847 | 11914548678764682455910322904199064984919236092136739888836599835560040268801924264483236488097197879918397241255914846108590245367449946996619483935265036 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.190988,
-1.351965,
-2.114126
],
[
0.284395,
-2.491248,
-2.231186
],
[
1.265525,
-1.068138,
-2.42504
],
[
-0.364354,
-0.992895,
-2.916548
],
[
-0.443027,
-0.858394,
-0.702412
],
[
0.305881,
1.603339,
1.894032
]
] | [
false,
false,
false
] | CH3Cl2 | CCl2H3 | A3B2C | [
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_336705"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001974637269416083997784 | 10019746372694160839977848366373215537067785576660889510726738119557025326609554923539003923801961627958955326440936641521587647306763749841926908365004515 | 2025-04-16T15:40:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,827.139446 | [
[
1.6835379077155002,
-1.2291370416777208,
2.962991956261927
],
[
1.2243640454103824,
-0.9531409236449966,
-2.483634932623796
],
[
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-0.18050893899039783,
1.5315615310915973
],
[
-2.5652088429734503,
0.2503869001803229,
-0.70804381150627... | [] | null | null | null | null | null | null | 3.622761 | 2.304946 | null | CO_5759734100908539830003551 | 5759734100908539830003551488139047159939497278846633092716232633033377075717282193786413425356382824802003444996936681873582241374948571945195434328876678 | 252003198873148934849119021354491472717529352770867443266649929340097730399557211796229821820708658899960088201153006263896529829639400993659448779407165 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.241737,
3.174746,
-2.092078
],
[
0.957441,
3.736331,
-2.61573
],
[
0.549387,
3.569024,
-1.153992
],
[
-0.728329,
3.097703,
-2.372593
],
[
-0.050034,
0.8696,
-1.148306
],
[
-0.053081,
-6.654169,
6.542833
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_103310"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001975924218213791145360 | 10019759242182137911453603523388431280174536716429824154650083161570121761882223880607447009474319709362050640040302977059645775050982322573673717417258682 | 2025-04-16T20:08:41 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -72,745.947622 | [
[
0.033386805499836365,
-0.004191926909215982,
-0.013599594083419417
],
[
-0.03336983621769651,
0.004189355805861459,
0.013592909214697654
]
] | [] | null | null | null | null | null | null | 0.036293 | 0.036284 | null | CO_9055380988717098454918586 | 9055380988717098454918586374165835131406048595176053084362613086322869726611109664624265467491804034266663185012416750224480577821735162673677087507376905 | 9422853267575066366591240339926205554055984516260742501963659475952603992498785901006777516896530252249234963888009265687309938546230703904025709526870267 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
14.573838,
-1.829865,
-5.936445
],
[
-3.747558,
0.470537,
1.526514
]
] | [
false,
false,
false
] | BrF | BrF | AB | [
"Br",
"F"
] | [
0.5,
0.5
] | [
9,
35
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_42859"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001965683820745934578419 | 10019656838207459345784193966903706235510006896019374117880019805658038797862666997483051363418059588724334722650196681065118042021036895916471245733742764 | 2025-04-16T20:18:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,274.486808 | [
[
-7.864908488002884,
-0.1813311778431746,
-0.7676080486998589
],
[
1.22487415231592,
-0.3279030952158679,
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[
3.577095878724625,
0.06034790949604628,
-0.7819666324935337
],
[
2.366669270378446,
-1.1004430343703748,
0.2960065012203137
... | [] | null | null | null | null | null | null | 7.904359 | 2.952837 | null | CO_8851375447118353785406632 | 8851375447118353785406632597804479998337184220823825249788132812809601568660225148679400723536523100667166460431724203667364587883851165655772535785255702 | 9082434047912509216927366370050771322901735629026393769014666341841555398925342443765541413119346037626622146008962102802224672740884716437813145449278606 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-1.409842,
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],
[
-1.963601,
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-2.312182
],
[
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-3.213527
],
[
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],
[
-2.187218,
1.192211,
-1.545302
],
[
2.436664,
-1.127476,
2.028941
]
] | [
false,
false,
false
] | CH3I2 | CH3I2 | A3B2C | [
"C",
"H",
"I"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
6,
1,
1,
1,
53,
53
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_307881"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001923144632539294360953 | 10019231446325392943609537247580560165584702348175134548940627737455117667295017301177106379625250417596911100793319288322798092876357457975314361745821776 | 2025-04-16T21:38:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,896.749484 | [
[
-1.4418716758930519,
-3.084700789975702,
-2.28769731662357
],
[
-0.5196662678096883,
1.0882616608973108,
0.19856271252519467
],
[
0.3408650556673654,
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1.104801568776964
],
[
1.525317863705471,
2.2601705698893646,
-0.036174909977482225... | [] | null | null | null | null | null | null | 4.102186 | 2.217708 | null | CO_7168101290952599797788419 | 7168101290952599797788419881059214299751487391295168916655942871642394238123148027442169180531148696875017372294735703238337323286913468831496043674414755 | 1265815554602294474433922393242106984575146019324056681726304150742387093271752118759627411646710288978142650947075547439407657026999346998164474973912408 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.803155,
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2.072603
],
[
1.609641,
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1.686538
],
[
0.487844,
0.491099,
1.279647
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[
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2.275861
],
[
1.232969,
0.42168,
3.155072
],
[
-0.338597,
-0.018082,
-0.869308
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
9,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_385935"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001989558283715089580381 | 10019895582837150895803814558766399849644608799689059742594714980639619572431809585304968000343741119643673377744001492211933080140338334213213987728951470 | 2025-04-16T21:43:16 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,318.95534 | [
[
-1.054915478830476,
3.4563404101347075,
0.7140169988195018
],
[
-0.6510105684548777,
0.08893549347432808,
-1.328017048706677
],
[
1.4626996699473802,
0.1430608186317553,
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],
[
0.487689455389473,
-3.5876831681178842,
0.810703854687049
... | [] | null | null | null | null | null | null | 3.71033 | 1.868114 | null | CO_8734086254600201853236955 | 8734086254600201853236955740955281854871600994805791036636062616985024656731615870630416125193475254893594412179031611157176362978309344628372517026247315 | 2106749685966767559439497744935710252249143786886651695583242687028818360326828745890253590136854770925728793387098738101474510527312339484905004782017939 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.742065,
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0.2984
],
[
1.220517,
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],
[
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0.453574
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[
0.876233,
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0.548498
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[
1.523946,
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1.178697
],
[
-1.171364,
2.066502,
-0.751608
]
] | [
false,
false,
false
] | CH3ClF | CClFH3 | A3BCD | [
"C",
"Cl",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_301545"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001964800829581100081559 | 10019648008295811000815597715523948473781528755063629095813193852730754488024303828538067705836778449830657356665620048955505964653972601291809278914605481 | 2025-04-16T17:14:02 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,516.317123 | [
[
0.039208811935820584,
0.007816668418423963,
-0.18638288171414344
],
[
-0.0015853423283995183,
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0.011564822888649096
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[
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-0.0063542248303706935
],
[
-0.012088813752301095,
0.007237655942985... | [] | null | null | null | null | null | null | 0.190623 | 0.070271 | null | CO_1048200303949151818583204 | 10482003039491518185832048689724543381508311904806263154673862533544540850334447319843230074633407700966342688545157791737594157788741269209009254532543875 | 12519582970119942521654303456128039395619566106272411272039342471395780879201935315764883935341093579018703289337314743845287534857301400378159971039777759 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.000358,
0.000865,
1.306824
],
[
0.001384,
1.028201,
0.953682
],
[
-0.888342,
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0.953448
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[
0.890186,
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0.953451
],
[
0.000103,
-0.00091,
-3.887869
],
[
-0.000701,
-0.000009,
2.69881
]
] | [
false,
false,
false
] | CH3F2 | CF2H3 | A3B2C | [
"C",
"F",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
9,
9
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_8876",
"SN2_14006",
"SN2_19503",
"SN2_26823",
"SN2_113567"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001975366252917361714560 | 10019753662529173617145604505588455688419453150215300108163333549013514053117134546373492866696977264503270711474013643420501640902483707099365847666932835 | 2025-04-16T17:32:32 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.540334 | [
[
-1.8439433895768746,
-1.8197950726505139,
0.039458723181880324
],
[
0.3123854580299736,
0.5000430927872901,
-1.0347585427516786
],
[
1.8416535649293355,
0.08336905471178356,
0.481250384148403
],
[
0.41185938993382476,
1.5789495370188298,
1.01931443912172... | [] | null | null | null | null | null | null | 2.591011 | 1.443095 | null | CO_3839600481936991630087659 | 3839600481936991630087659442473344784277758816069647748789396386377882125432533363762996572329618323287886002736837880345912526300268048059722911530054735 | 5057715798021178769420401847781023203749657316772530484782761824917715248097843485960882235615495657416484984922074029046604352378164855707812985913530426 | [
[
0,
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0
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[
0,
0,
0
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[
0,
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0
]
] | [
[
-0.188638,
-1.584876,
0.691713
],
[
0.005919,
-0.556936,
0.508849
],
[
-1.323416,
-1.676334,
0.860946
],
[
0.000108,
-2.377331,
-0.105063
],
[
0.8276,
-1.909082,
2.178215
],
[
-0.683528,
2.739662,
-2.496745
]
] | [
false,
false,
false
] | CH3Cl2 | CCl2H3 | A3B2C | [
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
1,
1,
1,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"SN2_180637"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001927131502237204476794 | 10019271315022372044767949171780370549726973165354993026142911636690987539350997367214035050615195921435505204124533332741980090210914490541893274255357194 | 2025-04-16T20:38:41 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.871902 | [
[
0.6405281800784831,
7.169877030573859,
-1.925082783459615
],
[
0.27102051882104916,
-1.4060860309634446,
-0.45115150561833195
],
[
0.4979450724499984,
-3.2560612290100326,
2.4417331470344465
],
[
-1.1339393688731139,
-2.7748468403085926,
-0.9001720807764... | [] | null | null | null | null | null | null | 7.4514 | 2.85667 | null | CO_7335709089313096498602062 | 7335709089313096498602062551146861554535523270675106814999326731362849702946087894871354295766070410107905839410881736449030752984552296455103278510426375 | 7870172239492400729659472080647272599654125560669528511959234309788082733654155524931042281276048092125714270142886627945826304466014869269779799754711556 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.535835,
2.844343,
-3.445665
],
[
0.366519,
3.42974,
-3.736556
],
[
-0.292155,
2.088288,
-2.850573
],
[
-0.874956,
3.847379,
-2.884056
],
[
-1.193031,
2.473361,
-4.60528
],
[
0.421511,
-1.391192,
2.045506
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_288066"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001976351012634049362827 | 10019763510126340493628273333254165562997003045198119040470617575768774561960876650307994953544282999547522547040083596313314310190842884502125223574498720 | 2025-04-16T15:43:19 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.779476 | [
[
-0.24959140080243317,
-1.0884112991125443,
-0.8871689826712645
],
[
-3.0999525750747385,
0.3929288701551352,
2.2412405643313464
],
[
1.993474132689954,
0.718002209019014,
-0.02383207121375416
],
[
0.5620606768017642,
0.7064461278817703,
-2.70488660381132... | [] | null | null | null | null | null | null | 3.84542 | 2.010026 | null | CO_1123478251357449859515149 | 11234782513574498595151490823096333536740957943926852684808116543555471694663143105423256160496840733791202089528990464152851019818006260988707077242585741 | 5047670394080996538773170117815637113217583703302948164425920037737371066872265982823172259080214567659884932084328309414591257083256224601655743462427999 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
1.552515,
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0.617087
],
[
2.606712,
-1.104949,
0.025457
],
[
0.626683,
-1.500252,
0.440228
],
[
1.540903,
-0.727521,
1.795855
],
[
0.927927,
0.742143,
-0.576106
],
[
-2.739226,
-1.040923,
0.835274
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_439317"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001974446714075307821219 | 10019744467140753078212198613597704067271155473145664012020129349703762388769939091631049839549744270842150777769564016829936923510075141292325876687094215 | 2025-04-16T20:16:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.504269 | [
[
-1.1446757822609352,
-2.9041635688484044,
7.804309124598766
],
[
-1.5105479033750724,
2.7970987114006562,
-1.5394902996162785
],
[
-0.3440146572766573,
0.12480032838725472,
-3.8821176967472417
],
[
1.3476772476173804,
0.7933756465188987,
-1.4129251658864... | [] | null | null | null | null | null | null | 8.405456 | 3.337974 | null | CO_3323953844234633378799427 | 3323953844234633378799427208887208078892016083786294374692425711118163153843171474196767455416150230266072688003963874552951224988527301522591702362903884 | 7957756918015633680647010789933359668095557368563080418798250779222252254769335452918051087564727622398265087446860650215652888973950428203605905079107093 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.187365,
-6.870247,
4.097346
],
[
-5.770593,
-6.281135,
3.529029
],
[
-4.891775,
-6.537685,
5.290155
],
[
-5.941061,
-7.66587,
4.519181
],
[
-3.923148,
-7.551054,
3.231824
],
[
2.158889,
3.586304,
-1.752141
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_49937"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001939120281126701083740 | 10019391202811267010837402914181336979549740524111411909564550825558513394791859128281163422010037863656744765455363032426600774600422085470635002162728122 | 2025-04-16T16:23:10 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,896.4764 | [
[
-0.2192698647218603,
3.047293293050061,
-4.082680213461585
],
[
0.5742626191016643,
-1.5378375943799905,
-0.5812935583349458
],
[
0.0411463954237899,
-2.319599567046504,
1.6271865212737258
],
[
-1.4354012371910567,
0.047591637312910745,
2.921478407279111... | [] | null | null | null | null | null | null | 5.09925 | 2.377266 | null | CO_1505046809164119703551743 | 1505046809164119703551743498557050110174265871547426101604211710251011160467775704551107344353014806555868786408829690393103238099911629328327148323773979 | 11599518573551653615573727417464207534631280630009362192951573395890541519908110558404787469283856578690216642182743214228649932495654819362452051230906016 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
3.670302,
-2.031802,
-1.472361
],
[
2.779233,
-1.32149,
-1.474439
],
[
3.745588,
-2.324449,
-0.487077
],
[
3.876592,
-2.602235,
-2.49321
],
[
4.737679,
-1.132158,
-1.581741
],
[
-1.41627,
0.540159,
0.519331
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
9,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_344395"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001904017888001683110017 | 10019040178880016831100179677482627142733074666933313802913126520176949552235979387742276812411965989539384727707189506242302189885593025877809520945625868 | 2025-04-16T17:44:43 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.033383 | [
[
-3.1581916655994045,
0.945559768293847,
-0.4480888073024229
],
[
3.9215908181079078,
0.7137562889393531,
1.1981007388645901
],
[
-1.386933882075595,
-0.6433538226651051,
-0.04229310751990761
],
[
0.14415508021944073,
-0.42196176923442064,
-0.521009412202... | [] | null | null | null | null | null | null | 4.162183 | 1.749227 | null | CO_1826434821031487485640648 | 1826434821031487485640648304726053011932641291374801063664240294374057047422990270509775506630508838200579782988417947952608034001069651584188544265827988 | 9994507853458856994343813345619755135377025859578542410521250545062335491535796717671383475652284767763500709014102262288155813405053642647527391003021819 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-1.156231,
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3.107427
],
[
-2.412621,
-1.159992,
2.864995
],
[
-0.553232,
-0.245227,
3.142994
],
[
-1.011121,
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4.049852
],
[
-0.532741,
-2.114467,
1.318662
],
[
2.302919,
7.196433,
-5.7995
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_48935"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001958535751220158171464 | 10019585357512201581714645867055548217753927405803006434759397530666133259778897383518624403402404515004485880164154565072254604940073210616141485573363038 | 2025-04-16T17:45:43 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,828.967611 | [
[
-2.9008843836300446,
-3.0768506972136693,
-0.28694593299897103
],
[
1.1123328447230358,
-0.5358266808342137,
-1.3549745531581905
],
[
1.3366312733856742,
3.5914709175797683,
1.3157060916245449
],
[
1.882076966089833,
0.9726807949187084,
-0.68882121438650... | [] | null | null | null | null | null | null | 4.238452 | 2.483953 | null | CO_8049594253185225788926561 | 8049594253185225788926561516923274645888577247240621605969143598193909405146996117070329687010362621449314528795784609730004601931593153613324329523692921 | 11815754474460483472840367774890226701753182028202745445234620608939784939728266455081832668892387298567319104663194911307817355153721171978329078239364608 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.807536,
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0.538888
],
[
-0.724489,
-0.007476,
1.625412
],
[
-0.784893,
-1.517531,
0.253505
],
[
-1.965257,
-0.21136,
0.433366
],
[
0.276463,
0.953412,
-0.715773
],
[
-0.150707,
-3.327337,
2.167381
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
35,
9
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_444045"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001928420344220053284009 | 10019284203442200532840097400043883962075202577243439929763492802402459787725557782488545367757349783029624536885120661790666487539799161653177463002714099 | 2025-04-16T22:04:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.411352 | [
[
-1.6686887574017821,
-1.5753654189426232,
-0.9120006988692576
],
[
-0.7295675461283341,
2.1302234068070236,
0.20390392263388288
],
[
1.2773668268432243,
0.13159678299460353,
-0.5600922400735406
],
[
0.7187581134052441,
0.8004070999728511,
1.5915484576766... | [] | null | null | null | null | null | null | 2.469422 | 1.623446 | null | CO_3676086730586383120408285 | 3676086730586383120408285836772481874451130747630154994727987812062450761580419188739970646067220267945488492018761237378570574785722963329198342958042682 | 1432073348157324399651777769862771400133073770212494461267348545537740430943864014194517076001268262756270637139483891456460050877107574611548264592063283 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.754861,
-1.297674,
0.069961
],
[
1.135768,
-2.315817,
0.455815
],
[
1.466745,
-0.544613,
-0.108951
],
[
0.163658,
-1.527021,
-0.887443
],
[
-0.458999,
0.129555,
1.373657
],
[
1.001859,
0.31218,
-4.275472
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_429186"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001963253406250439997145 | 10019632534062504399971453891660380872867966754258595857853848118622863746661256301887776679177630233674838270205229504837930054107440952503797459605828834 | 2025-04-16T22:03:29 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,209.990923 | [
[
-4.0191317945098275,
-3.0933839202246007,
0.811556432559409
],
[
0.7006261783284697,
-0.5584076531556565,
0.00048182476863780363
],
[
-0.05828794148840163,
1.1574809054078068,
0.3263681465132171
],
[
0.34358888256114817,
0.9600247957663993,
-1.0742573751... | [] | null | null | null | null | null | null | 5.13625 | 2.019953 | null | CO_2974957229320208741502679 | 2974957229320208741502679713322377453130415545030204322052881746998997360827233860425609593585306377508783870695781372835870815130010028679316307794395994 | 10091294096363785288970354374981731554474932009453315643661129744289991600644403091544281619708907966780028285912545707044991456361799240489218656567593051 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-1.181665,
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2.302603
],
[
-1.158398,
-8.45616,
2.176096
],
[
-1.814089,
-7.178038,
1.441935
],
[
-1.6977,
-7.362564,
3.298977
],
[
0.463794,
-6.703167,
2.280539
],
[
-0.084389,
5.696218,
-1.897198
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
35,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_33881"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001987822114568389481103 | 10019878221145683894811032501504377632661680469373121144657219948224570569757247213911985867694238392983079994842135877201056887199537103308815490937390377 | 2025-04-16T18:44:52 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,698.372586 | [
[
0.6070765827741128,
-2.745931183542274,
1.7336420272264519
],
[
1.1252315560320119,
0.8511149145514451,
-0.5925868727093572
],
[
-0.6924629251778559,
-0.31279889144938106,
-0.9244756923454083
],
[
0.18975616931527897,
0.5492586389789182,
-2.0413182523522... | [] | null | null | null | null | null | null | 3.303664 | 1.821557 | null | CO_2713308150276516499148247 | 2713308150276516499148247569632553735461507953041379880220626800118145593829254222494109479916328675198111498861612321474455389873358206538279271285251030 | 11154107094575340029146720298179286881516320002853150607875271545060855594013072633220013342722972125318904601889455470609479149225555854938127576104961216 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.801536,
1.389074,
-0.384816
],
[
-4.200485,
0.350602,
-0.194104
],
[
-2.724727,
1.491526,
-0.146766
],
[
-4.189741,
1.715123,
-1.287549
],
[
-4.636579,
2.299045,
0.798015
],
[
2.127283,
-0.961801,
-0.181678
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_205985"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001968411069018979614972 | 10019684110690189796149723190997817854212668830444422844367415332169370467616383874195015431897796160575377719047564374745631256427611188834266562439003024 | 2025-04-16T16:01:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,698.181141 | [
[
-0.2242079258245592,
-1.3992900905767667,
-1.5148462739631656
],
[
1.041458838093568,
0.5563769957262533,
-0.8930059015067049
],
[
-1.0956654101169983,
0.5618621876227949,
1.5618501570492322
],
[
0.26329898122674256,
0.0106556807424894,
-0.59179548709683... | [] | null | null | null | null | null | null | 2.074377 | 1.283627 | null | CO_8516438325162157334876200 | 8516438325162157334876200092086988195249888353810365637139077868519515588641103984170159999338831324830808424691775509344271564625216351175480187532713251 | 10344246254654085171282803669748833760137511085500398359873842647523206445770081281934767750633218931412814428976913448019158557443530363622252353965599052 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.768493,
-1.313492,
-0.95884
],
[
-3.245079,
-0.634177,
-1.565514
],
[
-4.759843,
-0.939546,
-0.98476
],
[
-3.881526,
-2.281186,
-1.432097
],
[
-2.834206,
-1.645651,
0.444754
],
[
1.559979,
0.749282,
0.04103
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
17,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_390105"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001943939616564441276625 | 1001943939616564441276625436618690219462073097931807886896393202652532377603872421429968859887438485249054699954857624920279509121055261083794300988475790 | 2025-04-16T20:48:22 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,208.878085 | [
[
0.34163330134969716,
-1.81231367610952,
-0.7665158439948571
],
[
-2.323185742005394,
3.269715844705239,
1.1530210695290495
],
[
-1.302491648823633,
-0.7724211541795278,
0.5098868190904207
],
[
0.22653066059503618,
-0.5677361303465406,
-1.3607975880355163... | [] | null | null | null | null | null | null | 4.173451 | 2.05935 | null | CO_1166597592749381874721565 | 1166597592749381874721565610720793340573616808463920230381068590852138716657391839588012433479456079839791962963189942403276231884218134847919706338610636 | 4236445237892917072407822320538953519667887164265584422056077942054373970059609530103727111955758403894223739311925691234918962883294706361084192587383455 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.915088,
-1.618924,
-2.846633
],
[
2.51474,
-2.546659,
-3.46934
],
[
2.426164,
-1.603025,
-1.876401
],
[
1.90821,
-0.547177,
-3.052578
],
[
-0.365291,
-1.831995,
-2.983818
],
[
-0.104801,
1.481703,
2.451165
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
35,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_301624"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001907618470042642345345 | 1001907618470042642345345438750615426179732023527685547363700966107673507286773720497885874694402216316348728955806594012076290660503895148864199858306586 | 2025-04-16T21:28:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,210.383783 | [
[
5.142206709048064e-7,
0.000007199089392667291,
-0.18819602379975378
],
[
0,
0.00048491009266323247,
-0.00002313993019071629
],
[
-0.00041908984678741724,
-0.00024219793599616383,
-0.000027253695557954744
],
[
0.00041857562611651245,
-0.00024219793599616383,
... | [] | null | null | null | null | null | null | 0.188196 | 0.063108 | null | CO_3726192327602985182528316 | 3726192327602985182528316685396909154806796310597124385750264393465410683149950736369374894542542367605562755892477303089342985105223296811305628908612125 | 6967762633830669906992428550824382736828283773292609349584114135468367867607706475133752281696617229679105821950138727369777222334476679881634655822231962 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0.73328
],
[
0,
1.029521,
0.401356
],
[
-0.891591,
-0.51476,
0.401355
],
[
0.891591,
-0.51476,
0.401355
],
[
0,
0,
-4.498256
],
[
0,
0,
2.864815
]
] | [
false,
false,
false
] | CH3BrI | BrCH3I | A3BCD | [
"Br",
"C",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
35,
53
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_292376"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001911342981929357801667 | 10019113429819293578016679587827762310520163351694248322166097988545302796807395613595017696086468743470377607769034232331791269792770510218693958539292721 | 2025-04-16T20:26:39 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.231623 | [
[
-1.2845535749397898,
2.3079298431409905,
5.321004835866362
],
[
-0.49992893579834913,
-0.6588992277672283,
0.1679028192431665
],
[
-2.2448308530556034,
-0.32081147794341974,
-2.5838477996317373
],
[
-0.1661719524649009,
0.8740157321301905,
0.888013847233... | [] | null | null | null | null | null | null | 6.070202 | 2.925337 | null | CO_1760358022960518934342765 | 1760358022960518934342765876617525392109929450682672996353832297920163199245574664523331044752416903882079536236825203491698420146009708497729031312179585 | 1945656468775760162878725901029227698613264001695928381646143725847642158145585156531515368605726825580846408950382183363221882962462849543805902575386908 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.650343,
3.532362,
-4.532067
],
[
4.482482,
4.588759,
-4.807946
],
[
5.194607,
3.594007,
-3.417161
],
[
3.782379,
2.867228,
-4.620391
],
[
5.760384,
2.882926,
-5.500289
],
[
-3.979659,
-2.32154,
3.815509
]
] | [
false,
false,
false
] | CH3BrCl | BrCClH3 | A3BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
17,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_102416"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001913156010427085148521 | 10019131560104270851485212779348826650332274277696567224014353832996511027324973250618556143320140012479483170166451992238252103205653012851458126683454998 | 2025-04-17T18:16:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.580152 | [
[
-4.753205970597971,
-0.4478039290507416,
2.844551509132423
],
[
0.5078211946553961,
2.1733495518137973,
2.050578338193933
],
[
1.2432498279907032,
-2.2768086939171606,
-0.6294035300841285
],
[
3.653871595994067,
1.1726200761799153,
-2.5451624643388975
... | [] | null | null | null | null | null | null | 5.557425 | 3.042011 | null | CO_1071057690818990784357476 | 10710576908189907843574762338704225495401076231891496324168975782651984750525795791687104810900157422475526364647827065284268710263075402050683763636376686 | 7340111215324950107951700924972951334978272773228152984140879047886076258629217444102151925552714700334317883235524752204915211579046287663301200132260088 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.565257,
1.861854,
0.518564
],
[
0.759722,
2.585035,
1.22248
],
[
1.416264,
1.287899,
0.543631
],
[
-0.531672,
1.333279,
1.041409
],
[
0.424784,
2.554134,
-0.628697
],
[
-0.253112,
-1.124701,
-0.007447
]
] | [
false,
false,
false
] | CH3BrF | BrCFH3 | A3BCD | [
"Br",
"C",
"F",
"H"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
6,
1,
1,
1,
9,
35
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_440454"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001972066560662205817674 | 10019720665606622058176743200785168494969889240916623968793854636525062549377072595745738488984304866148119573211235283236638086945275799109200290816546733 | 2025-04-16T17:06:11 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,192.377225 | [
[
0.03975542850899239,
0.003359917863692005,
0.018828189865179486
],
[
-0.03975542850899239,
-0.0033594036430211007,
-0.018828189865179486
]
] | [] | null | null | null | null | null | null | 0.044117 | 0.044117 | null | CO_1239995494765923398592619 | 12399954947659233985926195358612313036201515801630623068017338357358448701153269987960395274524516827030937370929062971839661915144347507779182384354546126 | 892852915399022847115847588758489225327866739931932329261704208523532333595867699406422059356259731919428617556128366936848115412666694684967013281984384 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
8.124283,
0.683935,
3.848556
],
[
-8.124283,
-0.683935,
-3.848556
]
] | [
false,
false,
false
] | I2 | I | A | [
"I"
] | [
1
] | [
53,
53
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"SN2_35607"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001903463547945973550510 | 10019034635479459735505109801196244023534437273769542845035303174542454791059793075514986034245772059619627792176683831761523167357394177864713485577138667 | 2025-04-16T20:34:36 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,696.653865 | [
[
3.7276488925314633,
-0.7870193648058444,
2.721174029341562
],
[
1.1855295861229804,
-0.9237182452971655,
0.2550776211403165
],
[
-1.3964773035069173,
2.606006082561696,
-4.093800749690573
],
[
-2.415220443463266,
-1.0926813875637378,
0.0649846372855949
... | [] | null | null | null | null | null | null | 5.049814 | 2.574368 | null | CO_9662658537244935988644509 | 9662658537244935988644509661517927286190709136677643311941218016487901482137145107904538369106764681237996554761573034042796199284298194179410051591247492 | 837720806454568233469690328181447423310245395744707722960446414799416287200316262548169748148395730258231156473487717244513968710505555727589717637130528 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.328516,
2.952096,
-0.579421
],
[
-4.269351,
2.81924,
-0.017775
],
[
-3.560993,
3.38779,
-1.425288
],
[
-2.401106,
3.53262,
-0.174304
],
[
-2.036493,
1.427611,
-1.731921
],
[
8.125686,
-6.065623,
5.699158
]
] | [
false,
false,
false
] | CH3ClI | CClH3I | A3BCD | [
"C",
"Cl",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
6,
1,
1,
1,
53,
17
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"SN2_88825"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
PO_1001903410914458102555794 | 1001903410914458102555794202358121675541894234236189067011701765503181444542008064438751711589888844212844594824342208036645433228370723680390303562545464 | 2025-04-16T16:32:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -70,045.330363 | [
[
-0.20134824589948602,
0.4756705756484149,
0.18138105724825238
],
[
0.20134824589948602,
-0.4756299522154135,
-0.18132706407780738
]
] | [] | null | null | null | null | null | null | 0.547451 | 0.547425 | null | CO_4285660987055780232021460 | 4285660987055780232021460830622377154257014787396113133368006075229995426780708228242746806276739024069607791020422079187797711170521488737584967057214103 | 13054912674612580688965208931788517759796231634159419823990929271899508522372994969325119662445410625414318354143663662634866395433647794455996199797687879 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.014689,
-0.0347,
-0.01323
],
[
-0.514117,
1.214517,
0.463052
]
] | [
false,
false,
false
] | HBr | BrH | AB | [
"Br",
"H"
] | [
0.5,
0.5
] | [
35,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_152738"
] | null | data/MD/6041/MD_8496361599215188816546041.json | null | null | null | {"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"} |
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