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_1002315935056678578365816 | 1002315935056678578365816944316956394380911990351821196696520547517637637195533428724291041649972421238472359559426566433644488102243150459791919550425192 | 2025-04-16T20:36:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.883899 | [
[
1.918404599606574,
3.0820684943613403,
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3.602816168241941
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[
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0.5121545322491109,
-0.5973727244934682
... | [] | null | null | null | null | null | null | 6.113451 | 2.718924 | null | CO_9929022967561307232706274 | 9929022967561307232706274920747561747014768963138927375220387756362066040642162360248302158880112031963629608216488570577664447569815456579130352035274587 | 2721244820708965272113302295818069793993514202240547096056298320120918523820536520883319785855663276503066719875631134675059717626950460214787370980624300 | [
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[
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0.817824
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] | [
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_443027"
] | 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_1002387302406139036455768 | 10023873024061390364557689164324340138583562224459400333984924704839051815275605294461998201183663301973926956728238738397365113642959309641172761115996708 | 2025-04-16T20:23:59 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.03759 | [
[
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[
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0.014296877313166334,
1.0475657227812336,
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],
[
0.4348928764456638,
-1.6972382890504167,
1.6855227995051... | [] | null | null | null | null | null | null | 2.955792 | 1.691073 | null | CO_8649815259586642113358025 | 8649815259586642113358025236856964451107371600386282479523416243567711513998184665317048302083123125885747517686990978227143927190388623113110501508693726 | 8866674631316720431303766815340434375687426561910772170687594076861518445971055697726579889643206290230468764542601979875789896738784334528602466699999663 | [
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3.400986
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[
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2.58872
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[
1.348681,
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4.440979
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[
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2.373727
],
[
0.440377,
0.748022,
-2.952144
]
] | [
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_397246"
] | 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_1002351031641169548025583 | 10023510316411695480255838518743589673156002466500626202622222820786834708542421794289732018379358273294787472144797778545463828684978770043097495790985520 | 2025-04-16T17:33:31 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,514.972195 | [
[
3.739465169328185,
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3.244303573369794
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[
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],
[
-3.3906739162394923,
0.9113892904915517,
-0.8126568647951454... | [] | null | null | null | null | null | null | 6.5438 | 3.117639 | null | CO_9053279098478516481264051 | 9053279098478516481264051398345797207442408878385865779341500255396578458694626996914330923283992344333337974073511077679090246227602352431775981880290821 | 7812962427349913999334518060521121045993419068617292343429702470159561569344770585890650411489933379295213660511922970626292975251610183755644761018108629 | [
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[
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[
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1.17104
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[
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1.756828,
-0.223479
],
[
0.338223,
-2.338104,
-0.128056
]
] | [
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_432526"
] | 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_1002335434518419759000778 | 10023354345184197590007782254823012163229872353176449875530815745729457423931823932550074840821628396966038543628311590621778760028123873229542264204082450 | 2025-04-16T15:43:39 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.917648 | [
[
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2.1773944116111346,
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[
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[
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],
[
-0.04434793332084322,
0.3678374725183352,
0.3678528... | [] | null | null | null | null | null | null | 2.401462 | 1.044122 | null | CO_2638463055015747250382256 | 2638463055015747250382256544636880726122687088766222411408685221380327151722244716236771966494596690542044453565030425388595848954844620496499549576326390 | 2188251890614281195053776113109587560197035150282289584038480676280693743944866871895516034870413987580789768048967967966304030191880203455285480814280195 | [
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[
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0.25665
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[
0.057812,
0.12984,
1.723853
],
[
0.248973,
0.186136,
-3.577932
]
] | [
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_129305"
] | 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_1002369899985910631891626 | 10023698999859106318916260456057746667170014650516414665172887935563092737593036774940345452909920151755744565481687992262846475636943119214688827294866971 | 2025-04-16T20:44:11 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.445056 | [
[
3.2547623075953274,
4.968134270195382,
3.823933113613692
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[
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[
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0.5603205540514223,
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],
[
1.9260361485834723,
-1.5363191007388086,
-0.7734315977978558... | [] | null | null | null | null | null | null | 7.063873 | 3.093304 | null | CO_6364494663337413254380429 | 6364494663337413254380429899998450134986647233990767373038653443260390763636412430036213356113546267016951705140124009402032279811971451980822041094820534 | 11596264340486241162416507501293282584137254882834016029137756481915332800580511092814937718947428081372766115287820452188695946557962673000659003026540708 | [
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[
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0.23438
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[
0.951446,
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1.531674
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0.225753
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[
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0.699647
],
[
1.772657,
2.649083,
-1.715605
]
] | [
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_341612"
] | 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_1002384212561039942990257 | 10023842125610399429902577838180844381832310820079961576298100314782121055212298271057799535688211868675471599667835451720363640483051008380807981733748395 | 2025-04-16T16:20:57 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,630.433478 | [
[
3.485955407013457,
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6.216750505107648
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[
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3.3074215896200045,
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0.191986858585664
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[
-0.21862503200054567,
-1.4709241153578316,
-3.5574824738949737
... | [] | null | null | null | null | null | null | 8.058522 | 3.79961 | null | CO_9775736324935904111405740 | 977573632493590411140574047339019577014625565089542478056728535821243787394619216714030278211159820009748135125374816405636801517967265434017601674109277 | 6215406282414993864941200230488061881857697007311305482932332289887092590126761000080223913728084603621996322253347151747303968230089002547177982839970693 | [
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1.025319
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[
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1.447724,
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],
[
4.265407,
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0.577312
]
] | [
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_423435"
] | 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_1002343616725524689168922 | 10023436167255246891689223608725461088792614191973340114863065169641162656540079843144785765867894660498667098594486337894924141403613530344430037052858377 | 2025-04-16T16:29:37 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,828.808395 | [
[
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3.417751748327998
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[
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[
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1.052560348157732,
0.47668256192875563
],
[
1.244018587893706,
0.817175321830386,
-1.4546217774281365
... | [] | null | null | null | null | null | null | 5.780437 | 2.4538 | null | CO_5285716022676501487959113 | 5285716022676501487959113426013571512406829048667096618177951247902800386098044026972541322084849452415869392604464589921423073542817419147284065764472521 | 7317561976381702380417136290805083393941994106572126133209805973970702434607586539406841189929538514420249522963475963739554091191600911289262888676595750 | [
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0
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[
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] | [
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[
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0.343137
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[
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0.780433
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[
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0.247762,
-0.323595
],
[
3.807642,
-0.451386,
1.251975
]
] | [
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_383513"
] | 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_1002332205004289634913773 | 10023322050042896349137738518766875812983154089860841358696743839185355013517058196264241818073062782805647275367297292693562182154818550526881669845361060 | 2025-04-16T22:03:29 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.271796 | [
[
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0.40080158862668785,
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[
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1.6641990967241123
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[
-0.7593434940770768,
2.49823777123615,
1.829823918395170... | [] | null | null | null | null | null | null | 5.921807 | 2.690672 | null | CO_9741524665447617226369840 | 9741524665447617226369840532961661622578955210945671102568671100946951141081951328620998625239925397265759463963255264717735883622295614544328076175776298 | 2839616341294032592810094661993328948874850493158264090269119357035757458569984793653643497113401799189140096148204762161804391750494097479217398820230652 | [
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] | [
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[
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[
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[
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0.280603
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[
3.273446,
3.506289,
-0.098999
]
] | [
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_358572"
] | 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_1002361868119582532715573 | 10023618681195825327155730094434682338904012971341206495939054955914933797419624848682537013331233175324418487886925333198222815481932475776089683840370309 | 2025-04-16T16:46:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,208.974656 | [
[
-2.1226252821737344,
3.169218099445616,
4.955728182289133
],
[
0.26950819582791813,
-4.1249306406658075,
-2.61567548805739
],
[
-1.7025342477400656,
-1.2565002662385782,
-1.0374689999080176
],
[
0.3581829794220975,
2.730314301766895,
-1.9430753647345742
... | [] | null | null | null | null | null | null | 6.253697 | 3.363936 | null | CO_1112010282151636555609456 | 11120102821516365556094560948637261970444497010444273095220481038336663922450201104589890805147773046444045580045452846736733412197609948526125106305080429 | 10418386317947949525692333808089721916700763408197194664834653288938029958012016926439303324516352795012064262735368608278066466687208237989332241594708419 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.338732,
-2.384692,
0.149708
],
[
0.52963,
-3.14358,
-0.438477
],
[
0.450534,
-2.480204,
1.273392
],
[
1.197788,
-1.78431,
0.230567
],
[
-1.761426,
-1.802171,
-0.319061
],
[
1.083765,
1.599854,
0.173649
]
] | [
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_448065"
] | 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_1002349819651908729433121 | 10023498196519087294331216052234605337605802074105234844859828485370984672371131661850335628132939101056481762522638691072159502694285222279278808220403308 | 2025-04-16T18:29:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.802106 | [
[
-2.3202258878236663,
0.8434540549963052,
-2.565525088686057
],
[
0.948299536028428,
0.030944257313038535,
-0.13348911506353323
],
[
0.8254568457353079,
-1.1470838776627825,
0.2200756485131682
],
[
0.5575345064564602,
0.43037596207243595,
0.22830060814429... | [] | null | null | null | null | null | null | 3.560447 | 1.597965 | null | CO_1123641861477986509297861 | 11236418614779865092978613038236859385447030299703666487732941856027552888071125527133505151323601323001869412367882690427695625181261112572148103556362196 | 12976244961441011034722784474534711764148232856257239466466915824312620185810227160662548044913181746265973379522511343258932205043183259907523444564905497 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.048406,
0.015585,
0.608236
],
[
1.027388,
-0.17647,
0.26409
],
[
-0.348915,
1.013398,
0.27491
],
[
-0.633835,
-0.731668,
0.165829
],
[
0.164165,
0.065173,
-2.693803
],
[
-0.170488,
-0.068924,
2.611648
]
] | [
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_176074"
] | 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_1002356548225608580427437 | 10023565482256085804274372170275351052102245447864382449305095182485526912004534613975899423440862726749981498894512120077190435544556641400652368028956548 | 2025-04-16T21:28:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.44933 | [
[
-1.427971776937824,
-0.14268235221796935,
0.7467327463438074
],
[
1.0034327337008284,
-0.9103258821441207,
-0.9218253990075648
],
[
1.0753850610771836,
0.5355803691328503,
0.7408865715362906
],
[
-0.3718005712289985,
0.8190121180668579,
-0.67964340385219... | [] | null | null | null | null | null | null | 1.638698 | 1.068541 | null | CO_1057766590867318436243730 | 10577665908673184362437300691068871026328159029020659806332980202017067759882115048229806591250850274471215572995454535522587468286755231345264376537783363 | 525428461975147503138898530479731992524941997713612993638987701240771669833186419483399133019018124836193804543884745453252734746496729459860528494625944 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.690268,
0.087461,
-1.597442
],
[
-1.41967,
0.937739,
-1.676469
],
[
-1.267372,
-0.667773,
-1.025604
],
[
-0.314782,
-0.488952,
-2.434968
],
[
0.898098,
0.866611,
-0.791259
],
[
-1.428824,
-1.802186,
2.495044
]
] | [
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_130753"
] | 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_1002383138415843517976260 | 10023831384158435179762603091623901292701609396363365475736167929480088356131796583706933375782898903340091277796164832781972111069222653375481783807049226 | 2025-04-16T21:23:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -71,112.331373 | [
[
0.7177250440773962,
5.09189638704808,
1.9986636477007254
],
[
-3.8294033931107774,
-1.5338981498201887,
-0.29214727508517313
],
[
0.8864074218576545,
-2.1272728085973722,
-1.6048261496201015
],
[
2.748950687321827,
-0.34379199972615554,
-0.06901098513877... | [] | null | null | null | null | null | null | 5.516991 | 3.287758 | null | CO_7561385282894337039910788 | 7561385282894337039910788190780499860451086774883381673738333005978478041457113455455308170156045230328333820552260160059841357835946740654354492884770 | 10752150988918023793550129360166052541538639253421521360078549285845237824595946147760060048890713244329826988263989574872967539240497877704274663705193035 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.20272,
-1.170874,
1.093084
],
[
0.965774,
-1.074152,
1.456133
],
[
-0.942748,
-1.910254,
0.942944
],
[
-1.04238,
-0.596666,
1.706707
],
[
0.063876,
0.303038,
-0.304694
]
] | [
false,
false,
false
] | CH3Br | BrCH3 | A3BC | [
"Br",
"C",
"H"
] | [
0.2,
0.2,
0.6
] | [
6,
1,
1,
1,
35
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"SN2_286159",
"SN2_213878"
] | 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_1002411046223815919452373 | 10024110462238159194523739252171819492596193189545977199431123886138777888509637112321519277002260144131495089565301659498849523739064436876778556398861210 | 2025-04-16T17:18:18 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.154639 | [
[
0.752174229483322,
-2.7952552302954627,
-4.554478193237416
],
[
0.23522356103668196,
1.5139191340935243,
-0.19648783211809379
],
[
-2.1217871024801593,
0.2588648563815304,
1.1492158365643539
],
[
1.4742017579141788,
-0.26310203470978605,
1.47813297494324... | [] | null | null | null | null | null | null | 5.396526 | 2.330736 | null | CO_2233958624482741264383170 | 2233958624482741264383170694562026893508927800472271156301674296732576915295377503261760116120370819530672716874829221572386056375256971909810787623982682 | 9634548001565183716610740494107908546265425654514960558424506833865936259898996748573198824253288677965504822120813363703477793352601508168673251457391649 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.848701,
0.759365,
0.6028
],
[
0.785714,
-0.381522,
0.628119
],
[
1.958547,
0.976441,
0.311577
],
[
0.154913,
1.0395,
-0.285956
],
[
0.141774,
1.285372,
2.033696
],
[
-1.155727,
-3.115771,
-4.31593
]
] | [
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_337778"
] | 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_1002463773867380859742416 | 10024637738673808597424166453762424081718056113921559892750028017273450238984876789057003772005077018046323904269626582842722915945233620995138707082705186 | 2025-04-16T20:22:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.7849 | [
[
-3.2539981756783622,
-0.8920638492376074,
2.2250446700805284
],
[
-0.4523547819882492,
-0.7027864193669408,
-3.5638721799516366
],
[
1.5349399608994418,
1.3065267384282233,
-0.9710748837634726
],
[
-0.5163253761108199,
1.568534511550324,
0.55330709832095... | [] | null | null | null | null | null | null | 4.041671 | 2.537179 | null | CO_3202598939932119719336615 | 3202598939932119719336615343696643571756055014078915858527500560181786833161188930220447824049571701352114886224639761605059657265286162604510534850978741 | 3509756453354624492403771850352717012876092992866691992608357519653088480898275753135770396761685862168976445530725128636855122058015919665556964187297378 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.430924,
-0.096841,
2.55653
],
[
3.494593,
0.217181,
3.758352
],
[
4.334246,
0.048039,
2.068448
],
[
3.307409,
-1.22625,
2.437943
],
[
2.305855,
0.563846,
1.851229
],
[
-1.499271,
-0.10093,
-1.150428
]
] | [
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_400249"
] | 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_1002485016035160697627474 | 10024850160351606976274742200584031391828723068006398786284975450936625914613722857294224471616099690911812779464080270347059446218463687943265851698194082 | 2025-04-16T17:47:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -3,763.903241 | [
[
0.9761918936596464,
-3.8187826793739093,
0.5748616861832685
],
[
-0.636607247462834,
2.3592932890749876,
-1.8818697351594584
],
[
-0.3397008600684369,
1.4593109557261175,
1.3071803129009432
]
] | [] | null | null | null | null | null | null | 3.98328 | 3.018661 | null | CO_4785087017683805573360632 | 4785087017683805573360632618452509017450918839032394231703303187039771922520196668405890215483853855409638541516283750555622683271147350161581144275012867 | 7559570311904532670648025634814939225510919063709036499844852660209684466746913648691576540241427881549662019032019721256441412324016779658037853530230818 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.142275,
-0.590515,
-0.306556
],
[
0.368721,
-1.400076,
0.703735
],
[
-0.135819,
0.549241,
0.126178
]
] | [
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_144087"
] | 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_1002481217476141735234740 | 10024812174761417352347402869569908595378054169838426385174001519178388669614182221261523180407654210081986583386529256331151205265200560725751380356858054 | 2025-04-16T20:20:45 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.432329 | [
[
-0.5048479707362246,
-2.5714201144573097,
-2.878426310048948
],
[
0.28959365523345987,
-0.37554049816848917,
0.8486703094819634
],
[
-1.0360209544987498,
1.4117090339997886,
0.988920912147224
],
[
0.9682831797411305,
0.8044838414517844,
1.355226007066262... | [] | null | null | null | null | null | null | 3.89261 | 1.62409 | null | CO_1144294141963464869483235 | 11442941419634648694832359559124406143062654454686634942904742358086893656364996132180162097040191498480808625071058198157060054696320294760120521730520271 | 1814344748224119931763871117418205301366869858291211152402048609492040277374241732558583960835740766494986328343679416970227371011919406261291277467184310 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.312948,
-0.044987,
-0.529985
],
[
1.074626,
-0.244723,
0.179569
],
[
0.854915,
0.267892,
-1.461418
],
[
-0.137002,
-0.987882,
-0.998047
],
[
-1.463681,
0.691405,
0.40327
],
[
4.347345,
-2.082931,
-0.936089
]
] | [
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_403503"
] | 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_1002485455718349647414130 | 10024854557183496474141309646349045988343375417526940576667820126660801943810150766203197392566484397732924173538107280805107434193730146911456461397537546 | 2025-04-16T17:12:24 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,895.246922 | [
[
-1.9057048916972381,
6.9680670145119015,
2.019127059299382
],
[
1.1535512310407523,
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[
0.6587259354011333,
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-0.7705535047028017
],
[
0.8572752781888846,
0.24957494574096423,
0.7729785693867887
... | [] | null | null | null | null | null | null | 7.500836 | 2.879573 | null | CO_1128041744061382670387308 | 11280417440613826703873082764604577521308176412626469091318086901184721447241329727634140909182421556863653240819698212009369544603154334094909466829249772 | 3678467100955784233280902360341927522240720153674577084367882113978422107036139248829023707466992052513262228079710435707661760223368932405593815558968889 | [
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[
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[
0,
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] | [
[
6.64422,
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[
6.083194,
0.53286,
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[
7.313864,
1.509564,
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[
6.619335,
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],
[
5.707288,
1.550645,
-7.011588
],
[
-2.099006,
-0.352053,
2.283455
]
] | [
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_15516"
] | 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_1002494038599388822686292 | 10024940385993888226862926085427805605278224684889498068174028142938982826876503471546903861903400566042084559376370687138593975525447354069472598262427218 | 2025-04-16T16:08:27 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.656112 | [
[
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-0.541140637247344,
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],
[
0.44725679825689896,
0.1043441158779906,
0.25178300930182945
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[
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0.15126983742207964,
0.6201069345748406
],
[
-0.08923322724278197,
0.42777194859497397,
-0.02092158... | [] | null | null | null | null | null | null | 0.739143 | 0.475262 | null | CO_1180912553745721791208159 | 11809125537457217912081598279864757179891150890221018714541003513566237048842151059771531772568660034740391110958695736692835251303244431074259015695260123 | 8151473844587586575498861783408674957116063051534253555209010759901567514985275693468291697087766379982083778600010155701157437444556378362086384828563961 | [
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0
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[
0,
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0
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[
0,
0,
0
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] | [
[
1.983453,
0.726536,
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[
2.266258,
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[
2.329041,
1.178709,
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[
0.902105,
0.699325,
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],
[
2.688111,
1.720044,
-0.53753
],
[
-3.016377,
-1.831656,
0.944175
]
] | [
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_407507"
] | 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_1002436630320058366881721 | 10024366303200583668817211124085617022002548577723936177476000426344738914246504962498682517860201009063669988544721468383464866176150930130577838467084503 | 2025-04-16T16:08:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.111169 | [
[
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-1.8846105313353814,
1.3340689117825555
],
[
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0.29384985972653893,
0.32393845384319186
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[
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0.1478528410639172
],
[
0.9493896838507462,
0.2035424255022368,
0.361852972350... | [] | null | null | null | null | null | null | 3.725361 | 1.575347 | null | CO_5059065510736836763475236 | 5059065510736836763475236300036786009544213838967822399202419981027320802285470302684755240370434682829644269813238739149780561214181714999159729872689971 | 3616868907364176722532683376177849096453962525262116473214306322831570417481711430998336023751051601060695007411141474308818265312021806129615971639493398 | [
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0
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[
0,
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0
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[
0,
0,
0
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] | [
[
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0.954685
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[
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1.735944
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[
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1.429462
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[
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0.324993
],
[
0.547843,
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0.097411
],
[
-1.365827,
3.482191,
-1.403101
]
] | [
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_398984"
] | 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_1002445593342578850618249 | 10024455933425788506182497718263339917771981977811268365869259038375320409143521688187524750849528590706167810669475563451090595045537489075127439514333248 | 2025-04-16T17:49:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.595359 | [
[
2.8769921485977945,
0.8183616289181633,
6.369972838417152
],
[
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],
[
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0.2704507623176866,
0.7083842255904106
],
[
0.31451998803489944,
1.519354960805659,
-0.5807536266304957
... | [] | null | null | null | null | null | null | 7.037283 | 2.984061 | null | CO_1138199050555018260602116 | 11381990505550182606021162892748803934833126758007767596448795971754459082241131074614423369943951423668120477069179829947359384906098161216692773443132807 | 621572468016883329754411512427927005284174601546547363049113588835685602900554717705601484929561766027456457195544172009057379711401959755211781881533473 | [
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0
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[
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0,
0
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[
0,
0,
0
]
] | [
[
-1.076846,
3.580902,
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],
[
-0.346057,
3.017015,
-3.073018
],
[
-1.787069,
3.601415,
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],
[
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4.511281,
-3.590501
],
[
-1.719876,
3.350448,
-5.172555
],
[
2.260342,
-5.268985,
7.05161
]
] | [
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_53388"
] | 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_1002495428288129886255246 | 10024954282881298862552469477626140613486855412278110164511654549968656523476417548518897890460358988633241501871183353951836096372310550573849838064813207 | 2025-04-16T17:50:49 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,516.512712 | [
[
0.3787595195683533,
-0.45862775995261695,
-2.120085032059465
],
[
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0.6089899978905495,
0.04711958273702013
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[
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0.006095057612234671,
0.8393351474223576
],
[
0.3597606084404334,
-0.20949504398863086,
0.2953477845... | [] | null | null | null | null | null | null | 2.201944 | 0.978268 | null | CO_2023650113684082487788433 | 2023650113684082487788433913030549410350033714041986464288301170993392287897224074862241009176921462041608929017419120641533490730423525390379336139774190 | 12931549831028610345547850881939560321496547844623558208954003155225046825502930000710532402572448808077546782861139973283105324501451113709062363701235582 | [
[
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0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
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0.080254
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[
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0.055467
],
[
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],
[
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0.040156
],
[
-0.14534,
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1.21063
],
[
0.786977,
1.479402,
-1.184723
]
] | [
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_233940"
] | 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_1002431781705361135284278 | 10024317817053611352842789915936772191529717209396221030774101541443228709545921907628612709014733909510079047255152014953578049717854596283498338483850790 | 2025-04-16T16:30:52 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,894.671255 | [
[
-3.8431464547613796,
-0.003433965640302297,
-0.28281982633563085
],
[
2.0050440977853126,
0.7799215768853454,
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[
0.4180413508394424,
0.6641427359484445,
0.18939981439034193
],
[
1.1122006900106132,
-0.06907166317794632,
1.4345990529... | [] | null | null | null | null | null | null | 3.85354 | 1.803262 | null | CO_3281572777795558138088652 | 3281572777795558138088652133973442031857177685109295669355037371186967615565012484059307636758479738267708318810841865119312161786257228086904221068298067 | 12887275743735190975269200952937329783782743527968598243198473264095313530814892093269643482456149914877090569587227796177915794627112775098931767319958133 | [
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0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
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[
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[
0.808496,
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[
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[
-0.444157,
0.485782,
0.61373
],
[
2.790601,
-1.425344,
-2.781013
]
] | [
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_361363"
] | 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_1002450279093111689566953 | 10024502790931116895669539293090513548570748852833543258594319949244058591307489499425736788413318031960532628749314166185983286238828632681396934906077511 | 2025-04-16T20:33:59 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,514.493733 | [
[
-1.947402531680238,
4.227482697505695,
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],
[
1.0950015512308602,
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0.14032567888321262
],
[
0.989714868863101,
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0.0718309712980215
],
[
1.514374733607946,
1.1436766514973673,
1.7679456881825113
]... | [] | null | null | null | null | null | null | 4.73504 | 2.54326 | null | CO_7069940515943780863740850 | 7069940515943780863740850110470836185538497682664745461139334615894120851455282012100837960732218888775206725401409406187774656719808078966651131103643729 | 10312522813314476359186192447036862607453493859535118232686304788493215457019225188091516294426758924984688773068281918684262058334908589791853126455464010 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.296893,
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2.401492
],
[
-0.237021,
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3.360797
],
[
0.988101,
0.926431,
2.452876
],
[
0.154599,
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1.635524
],
[
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0.950709,
1.860576
],
[
0.334847,
-0.925783,
-4.289259
]
] | [
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_312636"
] | 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_1002436126927724597961638 | 10024361269277245979616383511970351280799289342377036414500801090126488522034867580781120960935387439744656372015941898957808436453591761904574212439488887 | 2025-04-16T15:43:19 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.138311 | [
[
8.06237951004375,
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1.4619519930918847
],
[
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2.540254742255782,
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[
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2.2348966239143935,
0.256231018105156
],
[
-0.02071435128605832,
0.14961404686176616,
0.10885023161712942
... | [] | null | null | null | null | null | null | 12.669706 | 4.281493 | null | CO_4420111140786324827523213 | 4420111140786324827523213893006618730245102726565343115875422478395755716002521780735753948907823911690240772095424450794900631122536497477616959960385145 | 12796514272924552083873699486770293131971285057029041574482377152773462563032318620052064396836773790428020456456244759528422991324145595740407720992359512 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-4.63056,
5.855156,
1.109971
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[
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5.356626,
2.14236
],
[
-3.410793,
5.808581,
0.852538
],
[
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4.820581,
0.65093
],
[
-5.528933,
6.472644,
0.507955
],
[
5.308493,
-6.43356,
-0.875132
]
] | [
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_8279"
] | 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_1002412477466600407284541 | 10024124774666004072845412074170154088630244479899678691845155719048933739155330836191677121623081226972117860996309861379020440463990948775696983594726889 | 2025-04-16T17:19:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.696255 | [
[
-5.995968317392657,
-3.7265829130806774,
1.5613241093028967
],
[
-0.2949698323477696,
1.946860543093104,
0.7031679711047522
],
[
1.8447944247872219,
0.6945866565486928,
1.0666037146801421
],
[
1.3346741495122105,
-0.7645571774593807,
-2.8401816618710742
... | [] | null | null | null | null | null | null | 7.230269 | 3.074184 | null | CO_7386572974831605359249717 | 738657297483160535924971726096286006671677114425612541381182126033672397674054518546076662228288184502371933102015921392471242635952632676012231427921359 | 6950394741318024381644177740702644860374463003586923991119216539336382533743576232281151225463972162148208698236804607485310133565630112887453490391909617 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-4.868492,
-0.629302,
0.093457
],
[
-4.758596,
-1.784146,
-0.026532
],
[
-5.670085,
-0.447361,
-0.721567
],
[
-5.414587,
-0.395546,
1.165423
],
[
-3.227741,
0.050538,
0.095383
],
[
9.295597,
0.272591,
-0.253911
]
] | [
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_53411"
] | 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_1002418491662636491689153 | 10024184916626364916891537132956387087741513847426736511160519700179869291833547696247611394359842175265305461144322344994880610500648886075772460412310418 | 2025-04-16T21:43:16 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,141.865693 | [
[
0.42238034486053705,
-8.061588124431227,
-17.122786780316446
],
[
2.756393517312503,
0.4049822026811439,
2.9725934846290616
],
[
-1.2451601577831146,
2.0797526479577173,
13.578309461409326
],
[
-2.9218018520811104,
3.6130944110119874,
0.8632484655021146
... | [] | null | null | null | null | null | null | 18.930331 | 7.297022 | null | CO_2665621357803237303281292 | 2665621357803237303281292187065574460565437414883556460652364299951904719068999640791449602486970199964694051884694862336659071556402344795208655228919302 | 1350028317869644355245010444878544721787414289587585734897906936186698963190863640136593344838394823114294389724862435976695544056079183277890117941658615 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.667591,
0.90506,
-1.18706
],
[
-1.683807,
0.448645,
-1.797543
],
[
-0.749991,
0.964516,
-0.317297
],
[
0.286018,
-0.148119,
-1.433733
],
[
0.707589,
-2.44904,
2.769445
],
[
-0.531779,
2.257743,
-2.464561
]
] | [
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_145044"
] | 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_1002405297932395817664652 | 10024052979323958176646526962626122017055293129126199711896536715935776086797106661415602894175745955325687159748082414788344693661853725024776647538321339 | 2025-04-16T18:05:23 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.545958 | [
[
-0.6016530973580798,
2.289236379091588,
-0.12080740487767891
],
[
0.44955536465584345,
-0.03601961533486898,
0.11617273397081386
],
[
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-1.2806501258269514,
1.1764109109658254
],
[
-0.3172438149286822,
-0.4448821271986606,
-0.444974686... | [] | null | null | null | null | null | null | 2.37006 | 1.158404 | null | CO_3371079926588175872165396 | 3371079926588175872165396639461583086838962551265780026152821334468884740876122287879388222884015995259863674595147807559536003652158599983605517390521264 | 11069249762004180715971035091766598797251813704114562749682227544719158735087096053651621779195124629405434752397051009368603103742344030650679081114504977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.070445,
-0.341292,
0.028675
],
[
2.667956,
0.099156,
0.809089
],
[
2.271382,
0.237582,
-0.931086
],
[
2.190881,
-1.402988,
0.035159
],
[
0.062681,
0.248759,
0.873461
],
[
-1.345588,
-0.592367,
-2.728156
]
] | [
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_233623"
] | 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_1002405519813497087965210 | 10024055198134970879652106649887498158041003000166936492309687845851563305972118906464851442259360293848795909779669856720964221761311611043698678390120466 | 2025-04-16T21:37:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -13,601.505348 | [
[
-3.508071523848402,
1.6702237061044327,
3.0161171222144443
],
[
1.4801842011994855,
-0.5630238121183689,
-0.6794917087542821
],
[
0.6185735285342024,
-2.5145149123529706,
-0.4401271286548038
],
[
1.4457566130617376,
1.4084175074853271,
-0.291828972489883... | [] | null | null | null | null | null | null | 4.918656 | 2.582442 | null | CO_8458348318327212021228710 | 8458348318327212021228710130663036899890948529333581043926065157243313673673721890995842993084635557877949985404054005875204973884684308093762206597195883 | 2928144569984006541344092587740062686892969879876562579016503589095432099052309697281264585195224450704288169872470933551544485418558528051004076231778177 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-0.529418,
0.156202,
-1.04
],
[
0.000901,
0.207783,
-1.943515
],
[
-0.973721,
1.245989,
-0.885636
],
[
-1.372697,
-0.625293,
-1.031668
],
[
0.324825,
-0.103864,
0.594166
]
] | [
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_167211"
] | 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_1002461131621653354524383 | 10024611316216533545243837834995656481407007037483085599051760391999635943679876447665058041128141445892958319646834625651343317363833785275597310815612424 | 2025-04-16T21:57:13 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,316.964952 | [
[
1.5221137547050632,
2.1614689974332126,
-5.566542635120053
],
[
0.24413037727742412,
0.9436093292891051,
1.7733033533526683
],
[
-1.455339115264049,
-0.3002683621407727,
1.6057003247606396
],
[
-1.3242586098230338,
-3.018366837649653,
1.2596575811579338
... | [] | null | null | null | null | null | null | 6.1624 | 2.618485 | null | CO_6911683452688093621604904 | 6911683452688093621604904860758348509739542140684084439255654806985289689883663311262958381810422838447612625071936801292806147101499617771112971922104365 | 5325533903199537649769424341380879172302298574667040523613961038017837490866075265043030989154568596727419319964364760553995922029116434191804758517211984 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.141378,
-0.201161,
0.507178
],
[
1.480935,
-1.219057,
0.222471
],
[
0.322705,
0.141962,
1.078528
],
[
1.841567,
0.75766,
0.189603
],
[
0.214363,
-0.29475,
-1.335001
],
[
-1.57085,
0.726351,
2.017928
]
] | [
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_398306"
] | 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_1002412799033668730412329 | 10024127990336687304123296375618277733277219492755698691706490995814937442511240301220593393134677709704568672062600607616673456455862782744170086617482678 | 2025-04-17T17:35:57 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,318.903047 | [
[
0.4084794174639675,
2.6138479477929946,
1.2958036947778453
],
[
1.1180072698264703,
0.06932980195474053,
0.49025541653728794
],
[
0.13578305347643957,
-0.598146112382509,
0.7806137179083832
],
[
-1.115924161888635,
-1.7699454923716602,
-2.201432171093250... | [] | null | null | null | null | null | null | 3.037153 | 1.488266 | null | CO_1500900371623519768883377 | 150090037162351976888337736343179900872595387195136480296311645495348623159069599423977930932699014112781630733372249313219768194387111090656029797918150 | 1472497030158893002568201811583617469022214782696128237973495738759738965184245931048824466774237337453677713972787782532758020024071778914117720145450377 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
1.73092,
-5.459659,
-2.611973
],
[
1.091609,
-5.008463,
-1.836428
],
[
2.634222,
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-2.322999
],
[
1.01747,
-6.076696,
-3.013139
],
[
2.168357,
-4.422681,
-3.43459
],
[
-2.037885,
5.270233,
3.162101
]
] | [
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_77720"
] | 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_1002470467840369277654063 | 10024704678403692776540638904482607139575552278364505738436297790742529375092795119036028792150249523292637350988608474227371259746543171022963670489341804 | 2025-04-16T16:33:20 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,631.737375 | [
[
-0.9260306956542244,
0.19292685397207798,
-4.095055962348251
],
[
1.169589773766273,
-1.1013994848182578,
-0.13900875974502544
],
[
-0.04680282280374277,
-0.5699966444158381,
2.918605970611437
],
[
0.48570199249642587,
2.237345856969913,
1.32445555633999... | [] | null | null | null | null | null | null | 4.202884 | 2.075774 | null | CO_1959560424963260819885387 | 1959560424963260819885387871259117879207759710802515675723445087147004088352668569039173102195351299987601097456926566635074659435926604614531077722823536 | 622460581966650790764990984623932571213674835738162764857820574552015150602860482172639066258723952089757545711582258842123202265250579178909129104362529 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.858987,
-0.930005,
4.435332
],
[
0.041559,
-0.443034,
3.805599
],
[
0.749846,
-0.224064,
5.19032
],
[
0.76981,
-2.073709,
4.286109
],
[
2.58866,
-0.161033,
3.730673
],
[
-5.724602,
0.820999,
-10.027503
]
] | [
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_46975"
] | 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_1002468122206467918739906 | 1002468122206467918739906202263529388444759950886279816785564934075096732775725423121545123315243544083871392469935907676500848153958608554019770686747598 | 2025-04-16T21:12:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -5,429.766403 | [
[
-0.09768598663111518,
0.0911188744429899,
0.01363096154434461
],
[
0.09768598663111518,
-0.0911188744429899,
-0.013630447323673705
]
] | [] | null | null | null | null | null | null | 0.13428 | 0.13428 | null | CO_2607106384659479079813529 | 2607106384659479079813529241436415937143075520505653781712392983989999230476541738369555059893361576053321098377804395057605044676702901200395480104341528 | 2607106384659479079813529241436415937143075520505653781712392983989999230476541738369555059893361576053321098377804395057605044676702901200395480104341528 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.765659,
3.51228,
0.525292
],
[
3.765659,
-3.51228,
-0.525292
]
] | [
false,
false,
false
] | F2 | F | A | [
"F"
] | [
1
] | [
9,
9
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"SN2_25047"
] | 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_1002451447712968724527996 | 10024514477129687245279960943895335567049088962430549181136944988391010431603593706030169566885406869658918830106251463049456166126210798397104777916942043 | 2025-04-16T17:09:42 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,698.895946 | [
[
0,
0.000009255972076286516,
0.2607757003946127
],
[
0,
0.0020327143120867,
0.0008242957354604048
],
[
-0.0017617200185198669,
-0.0010166142663788024,
0.0008268668388149288
],
[
0.0017617200185198669,
-0.0010161000457078976,
0.000826352618144024
],
[
... | [] | null | null | null | null | null | null | 0.260776 | 0.088835 | null | CO_3054197091648875070718175 | 3054197091648875070718175671610099486342680969637571326825349306860274809162059128327174004364686682221802461476664201856230800802326999267023382317298853 | 7481209237067933255024008113628604049751222192253036143239937713613225426739067469656854622158458980604210626268566948072969089060229914408777626332931505 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
-2.47358
],
[
0,
1.024322,
-2.124869
],
[
-0.887088,
-0.51216,
-2.124864
],
[
0.887088,
-0.51216,
-2.124864
],
[
0,
0,
-4.265711
],
[
0,
0,
1.76855
]
] | [
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_290534"
] | 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_1000855308458436649281946 | 10008553084584366492819463468511924736863685248297517667179995625945805949003125445422836464536512863616826875425852334432344712903246235825927511845848845 | 2025-04-16T15:42:56 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.618626 | [
[
-0.2300798116656212,
0.012976872850953695,
-1.4791614162850557
],
[
-1.4739544177714736,
0.6751342027890348,
1.0658560378246467
],
[
0.7322250385555701,
0.5141656492930197,
-0.12333788479920144
],
[
0.3677526261076359,
-1.304431803414957,
-0.139139886016... | [] | null | null | null | null | null | null | 1.940205 | 1.33637 | null | CO_3946077336846742233014282 | 3946077336846742233014282912975208584772094450586884786628969212132473001767678768369688609032404887840749579314242760019318798218426352535147637530733395 | 10479011861789480559243607124056837017974771519828511788174926206557064023756412104033608257165504174790319469511862762909432044062084977005137243961863652 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.478077,
-0.263501,
-1.258295
],
[
0.306968,
-0.9205,
-1.747829
],
[
-0.892536,
0.465843,
-1.964552
],
[
-1.357744,
-0.702831,
-0.830825
],
[
0.221135,
0.610296,
0.269686
],
[
-0.325326,
-2.069096,
0.294883
]
] | [
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_311325"
] | 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_1000816482965806529151497 | 10008164829658065291514975691176949846571423518218602166023684399387550749855881871455789423160723619851830259841410035742227126369584910814310943584401635 | 2025-04-16T20:09:34 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.215512 | [
[
-1.2300415558378424,
1.767639726883323,
1.2916395357848582
],
[
0.19016343208663555,
1.5554367968417075,
-0.4369420458192194
],
[
0.9518569146297473,
-1.1262841657453542,
1.449547962068319
],
[
1.4227339251839877,
-1.460550741763669,
-2.1239823105242523
... | [] | null | null | null | null | null | null | 2.944262 | 1.884097 | null | CO_6696205607882978091610110 | 6696205607882978091610110361099214621831933024200535503709313220328436022722965681840041227234447336056071401089640291637306569548516658756689685500744330 | 12385412490920951170026008051738678979218910173891914930735915146144276412045687444328188910863957651323382363544214082020925471411390168174627188354713949 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.547194,
-0.085549,
-0.674314
],
[
-1.490991,
-1.198121,
-0.47716
],
[
-2.050438,
0.317466,
-1.633657
],
[
-2.107572,
0.443819,
0.247604
],
[
0.302002,
0.71516,
-0.632574
],
[
0.256593,
-1.416498,
1.649953
]
] | [
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_295441"
] | 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_1000808813805953071606248 | 10008088138059530716062482410179690779122973218346797428416002188809418350830292310794147211247972568788223790284661751145310218884595136054969568314959850 | 2025-04-16T18:27:12 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.162886 | [
[
-1.710288181236639,
-1.1166862369229158,
-0.4357387694493022
],
[
0.10731219759045316,
0.8059020620621399,
1.1780085945903267
],
[
0.46315341607725014,
0.46345320672838763,
-1.3391612390865257
],
[
0.24337447289119404,
-1.3524996090691257,
-0.02562258758... | [] | null | null | null | null | null | null | 2.088526 | 1.335836 | null | CO_9798268807561552837415142 | 979826880756155283741514297892984132897102207212367988746421430271190868474429559990627753684882448733609197577960331739612592735748203390375043627144087 | 11830560954007388163415396878147618205674727110265223396208312388977188365085626275386602796661574876997409144071069316813878349701508074092364081278954494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.289975,
-1.111149,
-2.239362
],
[
-0.93634,
-0.501505,
-2.886109
],
[
-0.864722,
-1.703212,
-1.475562
],
[
0.174957,
-1.666178,
-3.021994
],
[
1.145558,
-0.365233,
-1.313714
],
[
-4.080954,
2.591217,
7.422202
]
] | [
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_21643"
] | 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_1000838647642529430868481 | 10008386476425294308684812763774681479683074407512720955907688661156196334266438816491347038772011156736119652857888035069651334361195329206306346211404983 | 2025-04-17T18:48:22 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -9,178.157443 | [
[
-4.431949691774219,
2.9239240407899345,
0.4514014168643917
],
[
2.9353659649382373,
1.1181677066757927,
-0.8312659966545194
],
[
0.44865753536444364,
-2.7288024929944346,
1.2780039462544752
],
[
0.2178007362650853,
-0.8235511439289345,
-0.474383481309140... | [] | null | null | null | null | null | null | 5.328722 | 2.730421 | null | CO_6247716131074650179474650 | 6247716131074650179474650255307885707495607954964563029058790826251231303212978271016062925228969554504836231482456298420129658188143518009399199279452220 | 10100235774120758543176538194544090032419713906832750713715093383864528291829787153740710632805233560736886102665995236469854975662115953925445836307539591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.070132,
0.536888,
1.424468
],
[
0.180536,
0.222028,
2.157496
],
[
0.991166,
1.704292,
1.159802
],
[
2.072551,
0.256273,
1.675478
],
[
-0.182359,
-0.101961,
-0.255464
]
] | [
false,
false,
false
] | CH3I | CH3I | A3BC | [
"C",
"H",
"I"
] | [
0.2,
0.6,
0.2
] | [
6,
1,
1,
1,
53
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"SN2_159949"
] | 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_1000815393448523426943664 | 10008153934485234269436645365982824593478907046718060969582368402644595935341635667325946894711447017522155727136826158643934988339474417838836685846565477 | 2025-04-16T21:56:50 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.697552 | [
[
0.5864578765328428,
-3.0650421337270113,
2.56591898171997
],
[
-0.03842051164732352,
1.9459256899133992,
0.47093563171072345
],
[
-0.5542362950732767,
1.6088046749508917,
-2.7193948258202316
],
[
-0.3645562304172916,
-0.7033078391272383,
-0.2646899481415... | [] | null | null | null | null | null | null | 4.040094 | 1.765287 | null | CO_7140165838706566855957833 | 7140165838706566855957833139555907273151139041862054530607871362022747054051344811607952748341938490745693902142116236692728584506145546165565993519897027 | 10649705305071198324671326568117639072308124136087017422867151113312186028947068316076394631305654444364726955737498790892689585455970356657913677261591910 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.504722,
2.062439,
-0.068071
],
[
-2.131399,
2.536436,
-0.788304
],
[
-1.159994,
2.18024,
1.059381
],
[
-2.129419,
1.218823,
0.189915
],
[
-0.186813,
1.31727,
-0.994834
],
[
1.036763,
-2.394337,
0.991742
]
] | [
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_392691"
] | 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_1000839925281490994423007 | 10008399252814909944230079143912869821528846648835824015364084794413214620837005998593020711649555269066802203928641064659020246781384711367187513256394574 | 2025-04-16T21:57:13 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.103357 | [
[
0.17653504164564549,
-0.5064538818914602,
4.703481860162818
],
[
-0.03725117384168599,
-2.789539667538356,
-3.5144889978212936
],
[
1.5787690455633423,
1.3003442633019349,
-1.0381297734701305
],
[
-2.8564593172085657,
0.466627490929883,
0.476497442487229... | [] | null | null | null | null | null | null | 4.733963 | 2.742749 | null | CO_2769537939913831718875055 | 2769537939913831718875055215654217597999442750548540566847072380649534523671195478624687923131323991749334846797358354705204524625641744211767548513303396 | 2347396998599635615095182061643304099021900344843649524157851282963043086518024675645817812699767843563059921777422718665680377501770921347421970304254843 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-8.509824,
-0.899103,
5.246817
],
[
-8.470491,
0.016392,
6.237428
],
[
-9.542648,
-0.968293,
4.831978
],
[
-7.444122,
-1.010523,
4.752602
],
[
-8.740622,
-2.185804,
6.000346
],
[
4.433766,
0.772265,
-2.894458
]
] | [
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_25932"
] | 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_1000813845376839564131366 | 10008138453768395641313666419317743507055159713687214521080436437607358939241476673267221886015295085545724088487648168452916974519422300990193580858830634 | 2025-04-16T16:54:28 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.699327 | [
[
5.210659250538241,
-2.443389451815431,
-4.871164592958837
],
[
1.7431633371689252,
0.06470284435793908,
2.3055633996134866
],
[
0.13104142467002636,
-1.3835893908320303,
2.3756491059544573
],
[
-1.0419586605856874,
3.917739819503501,
-0.5173851849135547
... | [] | null | null | null | null | null | null | 7.539852 | 3.902871 | null | CO_5677398540846706516163990 | 5677398540846706516163990483796741049329499282711110094988700996537399030214780875824278697945951318269814801963457674889396894104830937145657319230017403 | 7681678477050313275023860569303901984627396161629877746561847494519791991657593172635667603569109246684642155683055366002787859487293488287066051138356938 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.381623,
-1.681165,
1.842201
],
[
2.825003,
-0.742965,
2.0648
],
[
2.761578,
-1.601126,
0.672413
],
[
2.66767,
-2.862788,
2.239314
],
[
1.17856,
-1.325442,
1.643344
],
[
-0.947172,
0.777796,
-0.880567
]
] | [
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_369491"
] | 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_1000830097952899505564610 | 10008300979528995055646105563205618941179978163976895521927864816924389365394845252311545845237586150001012019089906266428716009952302306392156713254166864 | 2025-04-16T21:17:28 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.688329 | [
[
1.398218454698601,
-1.9064129735610742,
0.6685305809332753
],
[
-0.32202349606474234,
0.4480574398414977,
0.6800105574112252
],
[
-0.7981887519985676,
0.42928787113280137,
-0.10845942390724177
],
[
-0.21739655881775413,
0.8110483825365551,
-0.80723389359... | [] | null | null | null | null | null | null | 2.4569 | 0.984533 | null | CO_1873864546605312326078053 | 1873864546605312326078053318620944286926144239102893318501831782124274518179457446897445482585323414754297693082837212326016510697391534074439846721006547 | 8494570604524290827419959346490221604024316468205858769515360178365569238150228829797187562055983646348127954977839848310151634548433618157528221503628463 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.305658,
0.24625,
-1.364843
],
[
-0.515092,
0.100071,
-2.126195
],
[
-2.191336,
0.618867,
-1.80909
],
[
-1.439411,
-0.733846,
-0.845953
],
[
-0.657581,
1.442422,
0.2937
],
[
2.754798,
-4.582997,
-0.152693
]
] | [
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_421675"
] | 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_1000897263117080700538304 | 10008972631170807005383045075134215941333799685206406987546121528095475999457164018331534488897480403203507856160485530094665080322654736574459650503861410 | 2025-04-16T15:43:59 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,831.199305 | [
[
5.268348124945039,
-1.2926818610847821,
4.738496688306739
],
[
-4.737700160487507,
0.20093326981806583,
-1.752633739264979
],
[
0.18342045642906085,
-1.160424304528066,
0.5044597341296914
],
[
-0.48737526655955016,
1.8696580226668111,
-0.634727770910677
... | [] | null | null | null | null | null | null | 7.202768 | 3.077667 | null | CO_9122623759642577242048800 | 9122623759642577242048800661712240984556200452983381881943338343020621852556737327831430522221427296192350077761291938091221690619769306079686928569507609 | 4118404823408844015667652999847665958352508517176627292165152142433163122130535971394305982137689291763644597785241076777952895511592484468698697468529105 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.415245,
-0.34774,
1.634421
],
[
-1.26105,
-0.179574,
1.171863
],
[
0.195256,
0.546854,
1.415277
],
[
0.032956,
-1.386166,
1.575556
],
[
-0.604338,
-0.364181,
3.237764
],
[
0.256096,
0.18237,
-1.231688
]
] | [
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_147796"
] | 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_1000801467762543148361676 | 10008014677625431483616760466448084081568817085968727097089422899612494070619847901197453388297883640936354485137363208675318104739643450449567713220056596 | 2025-04-16T15:40:09 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.42765 | [
[
3.0811053590447357,
1.893698353252282,
-5.1420241607098935
],
[
-1.7962777044873535,
-0.023182096285730484,
3.732839435983576
],
[
0.5060497044441291,
-0.09049306788649875,
0.42308791250370215
],
[
-1.232025933406864,
-2.082239419122213,
2.91420681277184... | [] | null | null | null | null | null | null | 6.286471 | 2.843381 | null | CO_5528530421910754363482153 | 55285304219107543634821530308900711788919269483863118856542317558086076344263633154666372269081376837833190726529367450964747958395732728365702889618607 | 10726348202200276484897338285637939711351931040566573560470108035386784832584748160005094847610284017296803687463053414685373586858568535745335821889823058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.645274,
0.33633,
1.800755
],
[
1.247648,
0.742655,
0.699785
],
[
1.495206,
-0.729235,
1.70484
],
[
2.664262,
0.81011,
1.218403
],
[
1.523364,
0.764562,
3.126868
],
[
-1.705237,
-0.571916,
-2.504081
]
] | [
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_373089"
] | 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_1000845598267507881560734 | 10008455982675078815607347414727512227758589912008625970542070688110749306384837554144666833686131839244388558723607502024204545410559773537531481450232726 | 2025-04-16T17:06:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -5,430.395057 | [
[
-0.02165588933448502,
-0.009343903811011238,
-0.0326838658427095
],
[
0.02165588933448502,
0.009343903811011238,
0.032684380063380404
]
] | [] | null | null | null | null | null | null | 0.040306 | 0.040306 | null | CO_7595181017777384165215502 | 7595181017777384165215502453536363249752026062946318756753689991595137979004784244856675232584555686859990458394148710400806882405666689139844187075932438 | 7595181017777384165215502453536363249752026062946318756753689991595137979004784244856675232584555686859990458394148710400806882405666689139844187075932438 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.077185,
-2.190691,
-7.662834
],
[
5.077185,
2.190691,
7.662834
]
] | [
false,
false,
false
] | F2 | F | A | [
"F"
] | [
1
] | [
9,
9
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"SN2_48004"
] | 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_1000858914799127438692274 | 10008589147991274386922748697234032229895995409928029196730414933229472167928183354039990519627706567429219506638812220929619117383039375467675269756322085 | 2025-04-16T18:06:19 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,897.2974 | [
[
-0.37496971322378486,
-0.6437420592716382,
-2.3155845320480792
],
[
-0.5695749834656961,
0.9295366521884534,
0.06283879442590916
],
[
-0.4435852626666386,
-0.6427557840248428,
0.6744461755313642
],
[
1.1251030008642857,
-0.17262387922274353,
0.2209266837... | [] | null | null | null | null | null | null | 2.432476 | 1.250166 | null | CO_7947368760158088012997937 | 794736876015808801299793757946799447203391154588016982381392852901715968562960054502088694685533658231004114731836090542125549261790630304327962547699123 | 12242966696584493750477810675834687864691449512797362251309391920079522023101795388702063860214530672663410139834051812922780157306698848296044363926769020 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.462085,
-0.549987,
2.615771
],
[
-0.072656,
-1.603244,
2.565816
],
[
-0.064968,
0.012158,
1.733682
],
[
-1.587299,
-0.51506,
2.571539
],
[
-0.002055,
0.039032,
3.745215
],
[
0.085206,
0.095373,
-1.061747
]
] | [
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_166696"
] | 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_1000845102463004018986716 | 10008451024630040189867161873520699142297130792914408534857937278152046959908791692740879683854955742444860167137119911876289501720639528790689378094596760 | 2025-04-16T21:13:01 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -9,177.607138 | [
[
1.4647580952930122,
6.808205578120343,
1.5333278790961553
],
[
-0.27889889371998167,
-3.5034821043605766,
-1.081848814910457
],
[
-1.251775092493634,
-2.876772576371318,
0.7653177098316489
],
[
0.40671255523873856,
0.1229141669663759,
-0.212022438586128
... | [] | null | null | null | null | null | null | 7.130798 | 3.141509 | null | CO_4134238078651362656297191 | 4134238078651362656297191166696010860711255827111568091082615811922012022249971238494484289658283732729853355827070636360355982000043165515428880014352445 | 11966808202684958276323898767822666334670073875172158476592012647193656491961530253953358258305966503934469728534473148965680616980155443398270793746123712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.623432,
0.740893,
1.433396
],
[
-1.166827,
1.858009,
1.441699
],
[
0.304765,
1.499331,
1.644123
],
[
-0.983728,
0.113577,
2.24472
],
[
0.105403,
-0.149364,
-0.262847
]
] | [
false,
false,
false
] | CH3I | CH3I | A3BC | [
"C",
"H",
"I"
] | [
0.2,
0.6,
0.2
] | [
6,
1,
1,
1,
53
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"SN2_252423",
"SN2_268546"
] | 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_1000874078285847847869758 | 10008740782858478478697583404354600330432087154150748135762377437349519353961466591543868303563319046514213583671931991508986591891062762740826265537475766 | 2025-04-16T18:55:36 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,896.58427 | [
[
-1.3036851550008033,
-2.3343175910891416,
-2.2534589616927154
],
[
1.0870691831614827,
2.8270736627490396,
-0.22890841697730002
],
[
-1.6730714601799037,
0.5924794005891381,
2.0559272616126845
],
[
0.3568496052224413,
-0.6873695694325438,
-0.626096062728... | [] | null | null | null | null | null | null | 3.496671 | 2.026824 | null | CO_9081496323620301638730280 | 908149632362030163873028090763245215967184570099185683444596066203126298319900024440835651111588885682222161695045963066170235677774765194667144295788352 | 11661662859030418866636616916164557529057688545210358408450620327130400738178143350458384815415796296582930822137198295554744068653479252447903062554383259 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.834771,
-1.716397,
7.341844
],
[
4.264533,
-0.840115,
7.04981
],
[
4.515433,
-2.460377,
6.73299
],
[
3.666854,
-1.746602,
8.427457
],
[
2.537344,
-1.681907,
6.679787
],
[
-1.09984,
0.575144,
-2.384517
]
] | [
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_100236"
] | 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_1000847697808746548056127 | 1000847697808746548056127520226919601522788929105522999621130330537483942028427690905863561199174495975378129300153861514652619258862870544602978246446134 | 2025-04-16T20:38:41 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.728286 | [
[
-0.016853582488905033,
0.6154285549109486,
-0.49097121171118746
],
[
0.3368772743644986,
-0.7773818409917466,
0.24731391745099573
],
[
-0.019334183005349816,
0.10963853190562649,
-0.11002111208477967
],
[
-0.15743122950086103,
0.15046868161680996,
0.2853... | [] | null | null | null | null | null | null | 0.882594 | 0.395492 | null | CO_1768071344711389789181072 | 1768071344711389789181072310917262650365799217209671844773133663811376255871124835765498334543872252671220421982804518511269196620273439275670721422732833 | 1380492720346444372170319123328441780357279266101151090225243721290287418903546154745056981105555611115151398729748001500737549994787803701874790377581423 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.760887,
-2.765964,
0.725422
],
[
-1.369412,
-3.752276,
0.710244
],
[
-1.340352,
-2.218514,
-0.106085
],
[
-2.836793,
-2.789827,
0.639315
],
[
-1.105863,
-1.749292,
2.471008
],
[
4.395448,
6.945227,
-8.032907
]
] | [
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_113642"
] | 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_1000803194322582526515874 | 10008031943225825265158748621741026281681660773919046606826556241601803369987475114051087381541664478370925918522022515419133233345288736143841392662090812 | 2025-04-16T21:43:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.567108 | [
[
0.3607437983632034,
0.7508336561942732,
-2.770152519803903
],
[
-0.5601102377970223,
0.07276993824309369,
1.0457273838827488
],
[
0.5710909060035235,
-1.2899575199703284,
1.8111361107731478
],
[
-0.3233116188453589,
0.5156867140375561,
-0.072856327315805... | [] | null | null | null | null | null | null | 2.892686 | 1.18003 | null | CO_1333429493141621664789461 | 1333429493141621664789461909795588360949291922967561803617385995661486742585787443135525222570589653947278695905378854382959552976847039790794685490229967 | 11285187581524368851057452914395477356556910364761206321532410565540815708796543490888682202426596158035243386755689415011618622881101177403371100128517384 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.466084,
-1.808081,
-0.77453
],
[
1.325773,
-2.016222,
-1.470052
],
[
-0.194113,
-1.144125,
-1.460373
],
[
0.065795,
-2.766147,
-0.440651
],
[
1.197271,
-0.697519,
0.874119
],
[
-3.967609,
3.161381,
-2.253531
]
] | [
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_352982"
] | 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_1000835496343749230710449 | 10008354963437492307104491103643058773687644548574156963199392258908493104594371341312879469157245891888853074633107041683022897857649505796465096738581775 | 2025-04-16T17:21:07 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.586561 | [
[
5.067934218004587,
-1.0940553851963954,
1.7924858412601015
],
[
-0.39578947974737866,
0.18340708669161732,
-0.5012602531153217
],
[
-2.512705369812057,
-0.371959979636979,
-0.32688031030143827
],
[
-0.09338144539497105,
-1.2329623292485816,
-1.1803097320... | [] | null | null | null | null | null | null | 5.485793 | 2.288799 | null | CO_2130723282392556147318242 | 2130723282392556147318242405121233448202233697470715453080167742242030126718148697584944150027754780584737851942701877002011201326049597711294163968690421 | 10153003557534017493849442682534299392611754097551730400149931498474461996200437417089711626471808608255883883156170996342574214919435552153869495099178849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.342626,
0.946765,
0.230516
],
[
0.106639,
0.154098,
0.945234
],
[
1.444996,
1.314526,
0.536929
],
[
0.53747,
0.577219,
-0.727474
],
[
-0.742374,
2.200488,
0.077966
],
[
0.498559,
-2.654984,
-0.203719
]
] | [
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_181567"
] | 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_1000896571748232883817105 | 10008965717482328838171057174639551215319596232021062281308214452424595243733406278151406945691121186553495641010091544660984650892329029217516680171277421 | 2025-04-16T15:44:28 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -31.769121 | [
[
0.033699965888417394,
0.0029793945672224485,
0.016785191139674693
],
[
-0.033699965888417394,
-0.0029793945672224485,
-0.016785191139674693
]
] | [] | null | null | null | null | null | null | 0.037766 | 0.037766 | null | CO_5280978253374918065228488 | 5280978253374918065228488493650138740981435059418255518174646170874416741856842142056924662131671872882006783361333652647124664244298677031408765591359427 | 5280978253374918065228488493650138740981435059418255518174646170874416741856842142056924662131671872882006783361333652647124664244298677031408765591359427 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.330167,
-0.029181,
-0.164452
],
[
0.330167,
0.029181,
0.164452
]
] | [
false,
false,
false
] | H2 | H | A | [
"H"
] | [
1
] | [
1,
1
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"SN2_126964"
] | 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_1000868709101769464874654 | 1000868709101769464874654579286166415829572645569853064399470836629612768210651561514534070092222350676264920318719050334390614194350367511697769211401144 | 2025-04-16T17:12:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.398977 | [
[
5.442158825476231,
5.303226170390499,
-1.9747724411098173
],
[
-1.2818112361018545,
-3.886659293712673,
0.8931555397219383
],
[
-2.8134236750398713,
-0.5129526027303551,
0.5952248247510988
],
[
-0.7741365943376664,
-0.5161320291385596,
0.4222631025475708... | [] | null | null | null | null | null | null | 7.85118 | 2.784148 | null | CO_4799078718171618335675210 | 4799078718171618335675210265037257897138967014298683079660304559667413085945160903185765249474134297360443986122375613960716612074844412326691562355380030 | 7451634838610091265177493647009297637205083127202487422159265188508841945235475210246126426587747210867209758434098470366875281273964395987399006890648039 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.860141,
0.119953,
1.810254
],
[
0.992955,
1.42579,
1.621427
],
[
2.052533,
0.0047,
1.853135
],
[
0.341502,
-0.119668,
2.697746
],
[
0.450847,
-0.590278,
-0.125157
],
[
-3.604747,
3.250465,
-1.155613
]
] | [
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_432313"
] | 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_1000828672056779158985422 | 10008286720567791589854224217302331394470678085913658827243029036651138965843628017636947844566893031476782419401790322869413848773328395385290360660115290 | 2025-04-16T18:21:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.693796 | [
[
-1.4679529483213436,
-0.7656555528124332,
2.126772471884582
],
[
0.6147718951142032,
0.6603308181150273,
-0.13855213178926196
],
[
0.7731215227333003,
-0.18790137535532533,
-1.3182849082891324
],
[
0.4319911291997479,
0.16895954272187588,
-1.213937192866... | [] | null | null | null | null | null | null | 2.695232 | 1.496701 | null | CO_1299140542968278761156324 | 12991405429682787611563247697668388901618833663261297373465019928365935722834699298638353765651669069446555439352384437989782412610396596982423574728610821 | 6820343242394756854986876953248182221479169124768847365741185839053750806453666366044009468993318043116104217169566168942116627421137813137001818061562894 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.04211,
-0.073302,
-0.390882
],
[
0.537733,
0.785464,
-0.188392
],
[
-1.099961,
0.185816,
-0.129004
],
[
0.144155,
-0.788559,
0.438406
],
[
0.327952,
-0.700056,
-2.000171
],
[
-0.288498,
0.715179,
2.131011
]
] | [
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_170462"
] | 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_1000801807901612194877394 | 10008018079016121948773949581379052297962578742720248525445365572124023699706722357420945905388570480466673525380197684027877676926900277599623458816321037 | 2025-04-16T21:37:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,829.637814 | [
[
4.25669711648181,
-4.115783169151082,
4.591332902941835
],
[
-1.6265828262060837,
0.8236478174150648,
-2.266387497800604
],
[
0.1453285317904455,
2.018820583779523,
-1.8400008596930473
],
[
-3.3281889056351663,
2.8410964604446134,
0.30151688992972964
]... | [] | null | null | null | null | null | null | 7.492628 | 3.26554 | null | CO_6118513041831546594163758 | 6118513041831546594163758233881086609718032397844560981579148302329952492992760139747352402659217395545984822412899872905347852317924678235255470788001663 | 10608033518472794711140731242505393431285490695609555692450935794451582783820139795756600539513829956840006757954977295514502895864947705367106704226305596 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.263562,
0.994264,
-1.194065
],
[
-2.8223,
0.140677,
-0.718178
],
[
-1.770551,
0.839712,
-0.104808
],
[
-1.229771,
0.417464,
-1.72208
],
[
-2.845657,
2.255722,
-1.315459
],
[
1.28614,
-0.790427,
0.615674
]
] | [
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_387633"
] | 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_1000850064220373574415888 | 10008500642203735744158887427441709673650804541228735992290491575294182378018970973345909460843828596451974134145801922878434970588317927764530260911258177 | 2025-04-16T15:42:40 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.489874 | [
[
-2.370145916334434,
0.09081034204044701,
0.08720359825472071
],
[
-0.11610279995957083,
-0.021917627655975564,
0.03834132166400418
],
[
1.8283049105333178,
-0.3080757745871204,
-1.40694169415983
],
[
-0.4503467502683659,
-0.09284768433857185,
-0.32434108... | [] | null | null | null | null | null | null | 2.373487 | 1.228567 | null | CO_9382891718325377941207666 | 9382891718325377941207666096560393061423919557644997350387462056274568756364649218836998578887629176492237367159782359906954526784742685448207569287200256 | 10099911704512045576357618897117145781415696951509370553698716300054498563286094295039453084181786234682652859474650716415949757463877489084546989737920190 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.260533,
1.809895,
-5.083679
],
[
1.709044,
0.889609,
-4.936369
],
[
2.942239,
1.679766,
-5.844164
],
[
1.598033,
2.609651,
-5.375382
],
[
2.945655,
2.335052,
-3.613032
],
[
-4.111097,
-3.278487,
6.35762
]
] | [
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_57161"
] | 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_1000819653786045718895918 | 10008196537860457188959188423269861832957058133825205069595381190141493474211387189891643017955057362674712761189930984159034866954096193461252585212937407 | 2025-04-16T16:50:24 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.396249 | [
[
1.8169637736365123,
-6.927776796505167,
0.2261799620974791
],
[
0.9110550470554636,
2.613114669116284,
-0.9823383733389716
],
[
-2.1755483594025864,
2.0768930668068153,
-1.6664719520895115
],
[
0.2508373574880355,
2.1043164551861686,
1.3089759714837428
... | [] | null | null | null | null | null | null | 7.165655 | 2.90649 | null | CO_1218010979322799500937569 | 12180109793227995009375696600897470961939683328728791439073690719486177747901769171795712805252643233407822953922916830279284543298051594118574935847331641 | 9171009348080476704561980995007925073913604594020195109579303431013149256220788816565910100874884333446049962574144303042743439784886360719879487050586306 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.630237,
2.9112,
0.706463
],
[
-6.090099,
1.858972,
1.064701
],
[
-5.941623,
3.164073,
-0.223366
],
[
-5.302456,
3.407318,
1.541189
],
[
-3.962634,
2.363772,
-0.182217
],
[
2.235479,
-1.246824,
-0.066483
]
] | [
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_39584"
] | 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_1000860784189497741150442 | 1000860784189497741150442658190268250115134070565918748401846935990420097684385764068244014337696665602348157792410475083176857586430655731225109981512855 | 2025-04-16T16:05:10 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,145.082985 | [
[
0,
0.000013883958114429775,
-0.021916599214633757
],
[
0,
0.0007301933526848251,
0.0030117904694894515
],
[
-0.0006330056458838168,
-0.0003661251176842222,
0.0030143615728439755
],
[
0.0006335198665547216,
-0.000366639338355127,
0.0030138473521730707
]... | [] | null | null | null | null | null | null | 0.021917 | 0.007206 | null | CO_6477213459116834032211199 | 6477213459116834032211199492856157414539233579194833976322186356137078775613166620532986001106982017214445008087000395508521952125390313171172486469948370 | 4812130581774655274344151213730953494956680456565510888287556194030510157163555770502634320970237610961347055877301301106904047835732817235331664526829332 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
4.443017
],
[
0,
1.030132,
4.110232
],
[
-0.89212,
-0.515065,
4.110229
],
[
0.89212,
-0.515065,
4.110229
],
[
0,
0,
-7.496066
],
[
0,
0,
6.382101
]
] | [
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_289657"
] | 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_1000826021174019523000995 | 10008260211740195230009953694645554596529039800663894031235479175791103733556577551963718533650937447296470911841019558728839786706680766807881487120006891 | 2025-04-16T16:33:27 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,830.58652 | [
[
4.688317492577836,
-4.596987273439104,
1.6017505957874199
],
[
-0.851351456060061,
-0.8087631858750541,
-1.8187805152668188
],
[
-5.674776830373438,
4.026955147796973,
1.7013592535070479
],
[
0.08327855187370431,
0.1743115514646531,
-1.0120125055948752
... | [] | null | null | null | null | null | null | 7.163385 | 3.235165 | null | CO_9043053111098944262222291 | 9043053111098944262222291534187907196643895991989048232627509588114008123112257734589367035050181399419460850431882991609041234419580711821225091198902783 | 11723824429445533269790909548422309975283822643403976596747779331151857730347963517672027120247523856908668455827946636257398828359197671825959919501843748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.48252,
2.617371,
-1.932798
],
[
2.226008,
2.758183,
-1.044805
],
[
0.67053,
2.964256,
-1.57911
],
[
1.89207,
2.962491,
-2.842151
],
[
0.981784,
1.250067,
-1.998095
],
[
-0.643422,
-1.018279,
1.001306
]
] | [
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_341616"
] | 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_1000813433719560955294065 | 10008134337195609552940658886007549653991361429429420302207027440963390403048365484693460824440011618767560479388743741315060814013093428721700010629077153 | 2025-04-16T17:32:29 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -8,110.325629 | [
[
1.0300575373782668,
-0.26977919012148494,
0.5278881421167854
],
[
-1.0300421107581397,
0.2697545075292815,
-0.5278727154966582
]
] | [] | null | null | null | null | null | null | 1.188472 | 1.188459 | null | CO_1212881107216908197121094 | 12128811072169081971210948018095002616733080695163100355694214812711286458758635489745261464624089963412329231099557527842151894610646907240858995895397584 | 1693706365399633460610100902650451331389793020141625210685899577572059937743482363753742232798296325479371911335807688252182230278194965084731987556047705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.024904,
-0.006523,
0.012763
],
[
-1.31993,
0.345725,
-0.676417
]
] | [
false,
false,
false
] | HI | HI | AB | [
"H",
"I"
] | [
0.5,
0.5
] | [
53,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_158552"
] | 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_1000804652455907462075406 | 10008046524559074620754062823705358090168856248322064583833491970064725442028284813819422606424362505340754702860577554635442657299024944506575073634017660 | 2025-04-16T21:38:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.61545 | [
[
-3.364943342308758,
-0.8693795185613128,
4.5377341397514135
],
[
0.3319736660467504,
3.7731311966523227,
-1.0671601014460612
],
[
0.47508744940760894,
-2.7754469358315386,
-1.057459328489442
],
[
1.3450799190086402,
0.23092313356590505,
-1.48079560957719... | [] | null | null | null | null | null | null | 5.715741 | 2.718235 | null | CO_1198573112116240272896682 | 11985731121162402728966822595527344238689094968608591645400625688910739290547476073666983504742282413661683568653637285506492619168934997477664809319183741 | 2450640468344618174309420178170440736409799602596613255947026260254132314935780174318277966005332240874980753013798916192525792264078635420599845806828688 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.697576,
0.546597,
-0.245436
],
[
2.007404,
1.445133,
-0.557087
],
[
2.528915,
-0.045468,
-0.411836
],
[
1.469045,
0.534727,
0.873227
],
[
-0.534608,
0.450136,
-0.503923
],
[
1.349266,
-3.230134,
3.141804
]
] | [
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_451994"
] | 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_1000854691587080810839034 | 10008546915870808108390349479427673378431843200389712419611373322839942844226490344562090354231613726215367407030725349098616063372366920057223358358086324 | 2025-04-17T18:06:06 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.311393 | [
[
1.6899713225291901,
-2.6394947037543717,
-3.4493830044573652
],
[
-1.3839431746536126,
0.1642888763680475,
1.693012423576921
],
[
0.6035891381840364,
0.7982592002304817,
0.6702588766081863
],
[
-0.2268309654668446,
0.9904373489057223,
1.1209162161617787
... | [] | null | null | null | null | null | null | 4.660599 | 1.760602 | null | CO_8591259401094659455592410 | 8591259401094659455592410596968608011296642827807902503935690859938916533997184060936129546146234391278464756119170086215069376812658647437327978448767941 | 5407157041974047994295156717243258526856419560871223309608980980782200527829459917909755329444454232053967882764620296582286138521238427906703298767721437 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.401427,
1.084283,
1.656434
],
[
2.073297,
1.317047,
0.738989
],
[
1.6125,
0.010801,
1.805062
],
[
1.582884,
1.67414,
2.497761
],
[
-0.557779,
0.690174,
0.980207
],
[
0.934415,
-2.710995,
-3.937142
]
] | [
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_430175"
] | 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_1000845880115778375403667 | 10008458801157783754036675797525868816794049221375431442692386149051870561580125540506394567764833869016234948736508567419102533815865605037875130453133979 | 2025-04-16T21:51:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.567815 | [
[
-0.2334628694595039,
0.05425799409052065,
-0.5935248112130875
],
[
-0.09536273763996726,
0.13768515573811646,
-0.03519583382007948
],
[
-0.2200561081276738,
-0.20596851862756568,
0.42570940948397484
],
[
0.4671720506203712,
-0.023497313556995133,
-0.0795... | [] | null | null | null | null | null | null | 0.640094 | 0.367313 | null | CO_9571273993607926654807691 | 9571273993607926654807691982398356458475423960291303011338006556810257775830642342610393902303848774622210722596887921118499102000422902541730822563832068 | 11451052076379932352849233052696186554999085282023721999473515594118871400338663020358520451021868686106320011914441693318247709462570401360844880060820967 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.670985,
-1.68515,
-0.293784
],
[
-0.297653,
-2.708789,
-0.281124
],
[
-0.296278,
-1.150707,
-1.179281
],
[
-1.769038,
-1.674744,
-0.273668
],
[
-0.080864,
-0.853083,
1.14646
],
[
0.862619,
3.349727,
-1.777005
]
] | [
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_407504"
] | 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_1000847779257059409809184 | 10008477792570594098091845915782127464643604215501908613014401819866575469495500125035442413426491983945949075969896168984629764160016229021694646663960169 | 2025-04-16T17:15:37 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -78,126.941149 | [
[
0.03274557232321807,
0.007492709395753936,
0.01746653352862356
],
[
-0.032730145703090935,
-0.007489109851057601,
-0.017457277556547274
]
] | [] | null | null | null | null | null | null | 0.037861 | 0.037852 | null | CO_4850354135731644093273714 | 4850354135731644093273714445591756423414633887125863426104269731986058471641424780322516687955194583911455825932786975098815705820342244186683067665073741 | 12892376336575307633471978118131269756171984046002260663695946816687723088784434245010008764098361718525716821951853110010191148702523828784696158619080098 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
10.152033,
2.323115,
5.41504
],
[
-6.704172,
-1.534133,
-3.57597
]
] | [
false,
false,
false
] | BrI | BrI | AB | [
"Br",
"I"
] | [
0.5,
0.5
] | [
35,
53
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_8212"
] | 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_1000857898483566779901421 | 10008578984835667799014219472578989837945836447993252083909791408010100460909446513819702109477873282542333012427029150823166937428633135466785265853277898 | 2025-04-16T17:17:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,317.218922 | [
[
-4.611724323646564,
-1.6405639720273144,
-3.8841416693079234
],
[
0.03415093741680091,
-0.1645207898906256,
0.34377091667864845
],
[
0.977286155247332,
2.1288689495598603,
0.7243461494359665
],
[
2.8958805022814698,
-0.6406413086260822,
2.162466071314096... | [] | null | null | null | null | null | null | 6.24868 | 2.319232 | null | CO_1223741156231207735306676 | 12237411562312077353066762245163383265794222356993787560437896502573868021932386723526571721784435033658414312025579221436902025014844867261930717132005393 | 1614680783260740152851598867012425474429622189692993851766869295021272388136168746640084348973111763744991450116558728077528816716745490955573870399341154 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.078354,
-0.208382,
0.794115
],
[
0.907063,
0.458822,
0.939174
],
[
-0.190208,
-1.237335,
1.204732
],
[
-0.914125,
0.327513,
0.36448
],
[
0.277029,
-1.160113,
-1.005498
],
[
-0.553593,
2.380356,
1.091154
]
] | [
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_428129"
] | 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_1000933630700971122529154 | 10009336307009711225291541778149708971017622159058478400703953676796160101976045182232287866446570791065760557939112235437700918697576270273505694172518927 | 2025-04-16T17:20:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -12,533.422147 | [
[
1.2277548165143286,
1.1800953020728584,
-1.9291271290362813
],
[
-1.2272529371395253,
-1.1796186195109297,
1.928345513616506
]
] | [] | null | null | null | null | null | null | 2.573235 | 2.572713 | null | CO_5768319618546232216602807 | 576831961854623221660280741281011442349517272992864125090491735973545228695073017989955524059938146382130148126086975531626514417158266371937989260222129 | 4353143365018912103485705035009103665183011525428572261476562643101246152314209126630473801959488332245899980418901106061076451214580561328603574669137588 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.032079,
0.030834,
-0.050404
],
[
-0.545336,
-0.524171,
0.856866
]
] | [
false,
false,
false
] | HCl | ClH | AB | [
"Cl",
"H"
] | [
0.5,
0.5
] | [
17,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_244137",
"SN2_263761",
"SN2_268658",
"SN2_279740",
"SN2_213885"
] | 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_1000914962116134741155037 | 10009149621161347411550373117845397040046338651351161181598492956478307884287380526689225918121132973736133941322479868769393387642815999116579066331620684 | 2025-04-16T21:21:36 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.823204 | [
[
0.04656473863311385,
0.01432001724335705,
0.05020747786580349
],
[
-0.0018275402643956823,
0.012253878587661537,
0.0006268349978329591
],
[
-0.04789862705344091,
-0.026163033514965645,
0.018639470878957422
],
[
0.0034663615425693,
-0.002650807558514277,
... | [] | null | null | null | null | null | null | 0.069958 | 0.036306 | null | CO_9030596111101908462126445 | 903059611110190846212644550349054592076061710631359786739855652792489603145473422906170245528859820302359262211615430700797255976197944613846147574207659 | 11217431245128925183538843360586508716766611693285386750451402183887180150785932464115623905984244646101392962494561568934909450222234425265870916104710040 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000587,
0.001217,
-1.781674
],
[
0.001613,
1.031528,
-1.452861
],
[
-0.890689,
-0.51308,
-1.453095
],
[
0.892991,
-0.514311,
-1.453091
],
[
0.000332,
-0.000558,
-3.917286
],
[
-0.000472,
0.000342,
4.201232
]
] | [
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_32332",
"SN2_34326",
"SN2_52785",
"SN2_56353",
"SN2_60632",
"SN2_85422"
] | 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_1000913332144110953461755 | 10009133321441109534617555773439141678439340661451815692880081322211586447926146080332301864440068819764328325909384920125980773866285196711387508414509401 | 2025-04-16T20:51:24 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,697.932041 | [
[
-2.0886502082263827,
4.0697537342363805,
1.0636382040710342
],
[
-0.7011182875105256,
-1.4652440338270172,
-0.897143835245476
],
[
1.4908198273358095,
-0.39587484037874887,
0.7275194051961202
],
[
1.6339346391380098,
-1.7881417050322974,
-1.4858138891045... | [] | null | null | null | null | null | null | 4.696454 | 2.09885 | null | CO_1116400237724600120700941 | 11164002377246001207009411870174673882667477119762626008224848014599293840188210131989725814318173867348379554303861770842995521690992899476767264278186308 | 11429050002715040464075737155408510986380099521375928452070298803288771215056450461677751041146813303394373045600136286637762436798297622959987178473364593 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.046355,
1.213173,
-1.007709
],
[
-0.302464,
0.475233,
-1.632015
],
[
1.058758,
1.358968,
-0.850604
],
[
-0.685575,
1.857076,
-0.359794
],
[
0.340422,
2.741018,
-2.687493
],
[
-0.115774,
-1.086181,
1.029737
]
] | [
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_244705",
"SN2_259574",
"SN2_274991",
"SN2_182211",
"SN2_190668",
"SN2_191651",
"SN2_205783"
] | 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_1000949708606952093696116 | 10009497086069520936961163426596088981904635383938100990595260425606070720172053779327593482390499342384338718460474195312927216802414929494106162291419928 | 2025-04-16T22:04:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.627558 | [
[
0.03354107170110781,
-0.5397316726090647,
0.4340752655789251
],
[
0.2685260343464899,
-2.156945912411934,
-0.6062558865833487
],
[
0.07023225923217846,
1.564779157990706,
0.19513440331227233
],
[
-2.1012974656272867,
0.6970209772047561,
-1.42274729492143... | [] | null | null | null | null | null | null | 2.631634 | 1.631882 | null | CO_5070240003369665016034688 | 5070240003369665016034688633075720794360164382996498327034390987945777955193601545452019808895341439571019044729583730304637187979325974394286397599080700 | 10531527364650723748795953476014855009140387863259764984056597216171587985742950814107063053512655554629831640117386277043256664726643595176443832078720781 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.048003,
-0.932575,
2.082339
],
[
1.188468,
-1.918173,
2.419592
],
[
0.286865,
-0.743337,
2.823477
],
[
2.117779,
-0.56609,
2.33027
],
[
0.097359,
-0.917976,
0.473085
],
[
-0.678602,
1.436979,
-1.653519
]
] | [
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_379627"
] | 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_1000987439089887718463211 | 10009874390898877184632116830297695134635786339191247367002984394161701099903805594442666581865560148318866198787091444601307445532592882772615733025424244 | 2025-04-16T21:13:01 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,827.692782 | [
[
3.249405670866512,
-4.762775103062839,
4.100958187208897
],
[
0.14526219732389878,
2.908044906472394,
-0.38729609692604394
],
[
-3.1790566835420377,
-1.6165956323357706,
0.30483412747773647
],
[
-0.995451514667715,
-0.3645845125541914,
-1.442656890857523... | [] | null | null | null | null | null | null | 7.075346 | 3.389412 | null | CO_2771996890648989932764566 | 2771996890648989932764566101711392739565077642689013529553984778153265634354638536545429037702418397274640173416435428376363747341790848658005034870647761 | 3403533295748867483442123816006569757941590689339425676892518868103676749382807679246730965314893514062991391722221067536310275660014480631516094778048036 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.529988,
-1.281253,
0.725201
],
[
0.380898,
-2.030226,
0.974688
],
[
-0.758404,
-2.094355,
0.105034
],
[
-0.777171,
-1.030532,
1.786554
],
[
-0.462843,
-0.024295,
-0.492213
],
[
2.281568,
1.52144,
1.112221
]
] | [
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_413842"
] | 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_1000955294709683034945122 | 10009552947096830349451221578482951031134126901391518082789706603220569456881923968169334095997016209542240768899708429458664336179249125590674826952891314 | 2025-04-16T15:41:03 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -8,109.953134 | [
[
2.4190575581095572,
1.2387159443353355,
-0.9895950554467803
],
[
-2.4190889255704824,
-1.2387426838102225,
0.9895873421367166
]
] | [] | null | null | null | null | null | null | 2.892362 | 2.892344 | null | CO_1240850143864685821146011 | 12408501438646858211460119811144010128617574498727755695623355253804009421475723952620871975608852339611070912158835504715288999696793034016892773333501424 | 12408501438646858211460119811144010128617574498727755695623355253804009421475723952620871975608852339611070912158835504715288999696793034016892773333501424 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.02842,
-0.014553,
0.011626
],
[
1.506257,
0.771312,
-0.616172
]
] | [
false,
false,
false
] | HI | HI | AB | [
"H",
"I"
] | [
0.5,
0.5
] | [
53,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_117873"
] | 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_1000976657849708240223255 | 10009766578497082402232552621469948106780379435977028285805341720802511354463445948267925315790042628211653420788621375470659956310256807499294072771569318 | 2025-04-16T15:09:29 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -16,316.889975 | [
[
-1.2912692969018067,
3.32975984978478,
0.2274624284507157
],
[
0.04829611963205033,
-0.6323459007630459,
0.6976354709064874
],
[
-0.933448843052697,
-1.65792354765639,
-0.5199670869021676
],
[
2.999249655767425,
-0.15531264033673323,
0.8853908075912756
... | [] | null | null | null | null | null | null | 3.578605 | 1.943755 | null | CO_9066799728116938786390621 | 9066799728116938786390621406097099044934473716692324533747863168610936718178841787914585786039519372446919714098104591426774149171753457858142794627695454 | 10433062813853420012988614668903425923480402160085101983764375401512021047988288862321081618593366833077671485773347974932463679347179561094976564029099879 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.130443,
0.142975,
-1.140911
],
[
-0.550346,
-0.388867,
-1.890725
],
[
-0.81185,
1.243574,
-1.265674
],
[
-2.327061,
0.079746,
-1.341641
],
[
-0.549347,
0.052167,
0.597006
],
[
2.201201,
-0.297683,
0.132712
]
] | [
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_250351"
] | 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_1000999403159392769335826 | 10009994031593927693358263739496151455153782397170700258314897692856809000425458747946493136565335073174733827764514061328865679425058439912470729071745864 | 2025-04-16T20:28:37 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.337158 | [
[
-0.960102443087706,
-2.1699778068746745,
-1.2833878366788487
],
[
1.0007377031646165,
-1.2827481461642432,
0.743547663508223
],
[
-0.7637873891150362,
2.468854173659308,
0.6731256568484806
],
[
1.094407112135294,
0.29305898833468735,
0.2794876763881677
... | [] | null | null | null | null | null | null | 2.697718 | 1.537967 | null | CO_3867713771751114962526563 | 3867713771751114962526563039410484672969217753048883488863284528694624882313191612184899399506031997372023117118048935279072611876934531762050369072945895 | 2282070206698728117374584695867722269538516053387178041453439959060700890845595547357623205300733583955294254111933649350604611252345951386034165591504779 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.761635,
1.338727,
0.642841
],
[
-2.765908,
1.867064,
0.660418
],
[
-1.739727,
0.215239,
0.278726
],
[
-1.274242,
1.872069,
-0.155469
],
[
-0.892095,
1.244904,
2.206847
],
[
1.853842,
-1.950006,
-2.479831
]
] | [
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_315241"
] | 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_1000900876592214753945354 | 10009008765922147539453544513658324737625686424161562736032929898144922417325271901789152308848283863264372956695597667419430785548262897466828861177474199 | 2025-04-16T17:21:01 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.8772 | [
[
-0.652180934701857,
0.15667481089396004,
-2.7970750572497947
],
[
1.3528662484074807,
0.4130009598232334,
-0.17783807682571826
],
[
-1.6259832449038085,
0.18132089342975652,
1.9345218180947437
],
[
0.5921261309882265,
-0.70943529264174,
0.724531268877492... | [] | null | null | null | null | null | null | 2.876372 | 1.420631 | null | CO_1317222740709077682953913 | 13172227407090776829539131459733767161872143954472093277009425939273112431329264347665430449865052779570103473349622326229043253736170783084546613276510940 | 3490658733869580674681128984807169992834456927874902878407886930912953747593060048929416782490893713754774040319828214692505287359966235291035998751104565 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.382621,
-2.320012,
-1.009633
],
[
1.540378,
-3.049978,
-0.849611
],
[
3.191709,
-2.638222,
-1.803972
],
[
1.876257,
-1.431893,
-1.482018
],
[
3.092921,
-1.847471,
0.513672
],
[
-2.099535,
1.498491,
0.041742
]
] | [
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_329839"
] | 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_1000941118864095471361678 | 10009411188640954713616789767656645969340991530827507127270039977107838736923621340547271419109077997443465335980958472084536002894418150980351277695463147 | 2025-04-17T18:16:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.726724 | [
[
-0.20970793134638543,
-0.42423205349646537,
-0.6798933150982588
],
[
0.07170035924761169,
0.35034111419079916,
0.27927941701645126
],
[
-0.01696671103650409,
0.10700520784992298,
0.7286501764514398
],
[
0.32031165545130025,
0.15811411455182262,
0.0359815... | [] | null | null | null | null | null | null | 0.828375 | 0.478072 | null | CO_2662282352756463611907518 | 2662282352756463611907518559348950275781976005983380517495675712390231459074951271408412599344714033245169017108981932580355372631419735871623182227140104 | 10122676608243562428322762036304634997717199472562073866020485903986531473089074686776017683450194270686813184559827587343999768489537147039820812301709174 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.382193,
-1.014265,
0.140474
],
[
-2.039986,
-2.053409,
0.137659
],
[
-2.015632,
-0.547293,
-0.787804
],
[
-3.475655,
-1.012067,
0.174767
],
[
-1.669578,
-0.014965,
1.894085
],
[
2.081359,
0.197953,
-1.901018
]
] | [
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_374072"
] | 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_1000905068016415876351215 | 10009050680164158763512152272495457102193802292290707760390110062351971175136259854571208831237987075451391947571559304625614740128248836009813620820022349 | 2025-04-16T16:50:51 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,516.04603 | [
[
1.4056371163177448,
-0.57336787513429,
4.4333170045381545
],
[
-1.1557217564926414,
0.18372950305227462,
-0.3860568251091634
],
[
-0.36352470375145657,
0.6896737922588683,
0.14000789050859347
],
[
1.5109423106296564,
0.7305584493611675,
-3.05516549730094... | [] | null | null | null | null | null | null | 4.686029 | 2.05497 | null | CO_1297499996060790605657657 | 12974999960607906056576576357850866735655520097784957180276849736244126232900053166314656335487639788428772390233644286232774101056118679338972082350617164 | 1114952091149697246415839425871451821898446375794417239968771585246464705348369686087344393408367918423860819373779640261786399446449758439543038949764714 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09965,
-0.121189,
0.211182
],
[
0.321296,
-1.038372,
0.780674
],
[
-0.865263,
0.290696,
0.211988
],
[
0.741316,
-0.128384,
-0.554555
],
[
1.057627,
0.789462,
1.226189
],
[
-1.145988,
-0.611329,
-1.415656
]
] | [
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_286362"
] | 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_1000939817107132191163718 | 10009398171071321911637186590144015336738423085804343069278548294983485295213575126587649421528775373694597977382734032322395523283046602913931206348511082 | 2025-04-16T21:43:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -73,831.744816 | [
[
-0.5498726184599785,
-1.2240719680693084,
-0.7194317424841293
],
[
-0.036726668757363086,
0.48648257947485934,
-0.1670687533149589
],
[
-0.030744225472056567,
-0.03052568168692203,
0.18005385369664706
],
[
0.06680806378462337,
0.28739021965863276,
-0.039... | [] | null | null | null | null | null | null | 1.522595 | 0.627524 | null | CO_8968327897046779041806150 | 8968327897046779041806150703302044780534640148916132277743981894037184015808803650324022001209827157993918193519526695498990827373460148047060328417411212 | 10700900477362446484195888474378390050539765255479462983899896134972100632344203906028931825450146917281528814987720063367331450167429476829495072536682989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.997073,
-1.630527,
-0.634199
],
[
2.361031,
-2.678716,
-0.613538
],
[
2.354498,
-1.12186,
-1.534078
],
[
0.906554,
-1.64708,
-0.620284
],
[
2.451701,
-1.009458,
0.47728
],
[
-1.133424,
0.694741,
0.065074
]
] | [
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_311036"
] | 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_1000906022878244988408677 | 1000906022878244988408677414303755369606936992157729530964938542203895460138969831738909157720432331949860218171661719720807303608225111906061375745040446 | 2025-04-16T17:29:43 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -20,613.465434 | [
[
0.0706215242800534,
-0.007857806072096346,
0.20674602028197378
],
[
-0.0705680453302793,
0.007821810625133012,
-0.20667917159475616
]
] | [] | null | null | null | null | null | null | 0.218616 | 0.218575 | null | CO_6617544077677991969573071 | 6617544077677991969573071051781129538268094067415000692820500579880817438264883801981862593951205443329854833585188619937553501630142726636440404078534823 | 10696420852026946562760555128720517623797888673537618156974820622619724526622213407351006586278978063831144411622077724355445017967386045337188649794865906 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.961214,
-0.217747,
5.741663
],
[
-0.629069,
0.069843,
-1.841666
]
] | [
false,
false,
false
] | ClI | ClI | AB | [
"Cl",
"I"
] | [
0.5,
0.5
] | [
17,
53
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_70370"
] | 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_1000989982863548108746939 | 10009899828635481087469394092022324445151073657732442116098469513809936188558069497866240100203636373523022682744358143610377349331160752913308023910732982 | 2025-04-16T16:46:28 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,698.673891 | [
[
0.04576152594516054,
0.011361191502970795,
-0.027922696650801895
],
[
-0.0018306255884211109,
0.014144153773907606,
-0.0003928645925712721
],
[
-0.04838713669080048,
-0.026255593235728514,
0.01994404872104292
],
[
0.004894866566342853,
-0.003292040735132571,... | [] | null | null | null | null | null | null | 0.058553 | 0.029849 | null | CO_3807498626781967333608276 | 3807498626781967333608276395807297346536471892632897260603111121873266730528723400710171120303512399334889464655768839950049570033293960579776581678660088 | 5206289352188237820885106149912976530863901015708759782568016507958172898583514983687599929049491830377474277364783722816890564315803548641143858629830134 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000738,
0.000963,
-4.918465
],
[
0.001764,
1.028305,
-4.576301
],
[
-0.887966,
-0.51185,
-4.576534
],
[
0.890571,
-0.513081,
-4.57653
],
[
0.000483,
-0.000812,
-6.706692
],
[
-0.000321,
0.000088,
2.967055
]
] | [
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_36251",
"SN2_37278",
"SN2_57534",
"SN2_87079",
"SN2_101529"
] | 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_1000938411123229594609865 | 10009384111232295946098659354943805296421890412978313866352007550077473917753669216871738252572115121198701368832934903258781862590293875885912970005139658 | 2025-04-16T18:03:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -8,110.339655 | [
[
0.034391592690784366,
-0.00898240667936516,
0.7405091335638465
],
[
-0.03440033444218974,
0.008988577327416017,
-0.7404957638264029
]
] | [] | null | null | null | null | null | null | 0.741362 | 0.741355 | null | CO_9634536226181291297963444 | 9634536226181291297963444726224863396862763776327784681369367446797576096668518150368355254289444698910943771373282951924565452649248090888775795693453092 | 9634536226181291297963444726224863396862763776327784681369367446797576096668518150368355254289444698910943771373282951924565452649248090888775795693453092 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00141,
0.000368,
-0.030358
],
[
0.074743,
-0.019528,
1.608981
]
] | [
false,
false,
false
] | HI | HI | AB | [
"H",
"I"
] | [
0.5,
0.5
] | [
53,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_286457",
"SN2_197769",
"SN2_200647",
"SN2_208514"
] | 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_1000927677970967162713437 | 10009276779709671627134376647736352865699494487926823409270278655539169451770788636619407955398622129017565939147016676440832361372861013397927207280045801 | 2025-04-16T16:54:17 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.880541 | [
[
6.470721523364177,
3.194181456135361,
-0.6093550945668921
],
[
-1.6229951085851808,
-0.8940348570691855,
0.3510836488395857
],
[
-0.9694921125384278,
0.3921184583777893,
2.123130761093234
],
[
-4.14644306243311,
-2.7537046574243416,
-2.6014449452107704
... | [] | null | null | null | null | null | null | 7.241847 | 2.990229 | null | CO_8925082088301566615623135 | 8925082088301566615623135931076633961641409580962299038164446714385643749437756274987059738049834539593653663032100845457337303713811436440790813333444386 | 10978381642758373777482136797055131165128528296256731555538696240886582059673417082712529532253826309891932179269151758297022852340821913652057761655562081 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.294002,
0.399201,
0.085468
],
[
-0.663494,
1.100573,
-0.55014
],
[
-1.544024,
0.914823,
0.936667
],
[
-1.78133,
-0.313799,
-0.353016
],
[
0.317666,
-1.10295,
0.345324
],
[
-0.564828,
6.039948,
-2.094275
]
] | [
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_427636"
] | 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_1000921527034532342959762 | 10009215270345323429597622948363226346804933624918165396602039167393640244436051957300590763026500194602959005359339044917920947052037221436832673516050246 | 2025-04-16T21:31:28 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,696.451218 | [
[
5.974370534993984,
4.012818193112458,
4.381043902237326
],
[
-0.9911803977751797,
-0.23615275778900693,
-3.372499300847033
],
[
-3.5976472220580065,
0.9610398673707654,
1.9298861187465366
],
[
-1.8428383293551003,
-2.0136392962994862,
-0.1201980533826567... | [] | null | null | null | null | null | null | 8.425518 | 3.983301 | null | CO_1239825558986855507244761 | 12398255589868555072447610101929977233322252620927187332482126246738733511985170788767038005182773173997653956745861159125301983816578667885615490365974814 | 11902610589763622708408334710313358498371855264146160811373476961665701772438568955003008813311933083500129996923516333039156296483979588256355004608158955 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.138886,
1.536546,
0.696732
],
[
-0.380047,
0.972623,
1.41184
],
[
-1.772856,
1.548631,
1.4802
],
[
-0.504973,
2.574393,
0.726279
],
[
-1.798673,
1.344392,
-0.793552
],
[
0.756012,
-0.701313,
0.10739
]
] | [
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_305578"
] | 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_1000997426383123831527956 | 10009974263831238315279565560509769560127691664981760219614493080574592582823730079524818221955360713175146437933820113228830339082580233462062644138754955 | 2025-04-16T19:03:49 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,894.323896 | [
[
-3.488022574110494,
0.020841878012442708,
-1.6072213895051761
],
[
-0.15794750705444943,
0.8708635594175439,
0.227304048484077
],
[
1.5034470301305478,
0.555136695468031,
0.1635591972360336
],
[
1.3029606180754985,
-0.06322600259110048,
1.998410651130640... | [] | null | null | null | null | null | null | 3.840559 | 1.77334 | null | CO_9415515091575761949841290 | 9415515091575761949841290256780756881508447445426402022241466104971315254844392013066231094583542456231810537796948455092632536057018942409167773003392562 | 4363743169844762243140302039134427834516291163325920175006991661716958954841943776397635799596839922046591765103826747599916525533859314031734180469665668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.516628,
-1.339277,
-1.208566
],
[
0.830059,
-2.297733,
-0.773427
],
[
1.234636,
-0.662908,
-1.562188
],
[
-0.203424,
-1.491699,
-2.126032
],
[
-0.759652,
0.061431,
0.085922
],
[
3.922282,
1.025795,
0.795462
]
] | [
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_390226"
] | 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_1000966172818903665980130 | 10009661728189036659801308556499522086954031695012583846418126784072660270646545206477652255726821155571114600287385650891323040320857912149661536621522457 | 2025-04-16T17:21:01 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,145.088681 | [
[
-1.0344566952178573,
0.654790090386028,
0.17471984267735152
],
[
1.4562359161141067,
-1.112650118876984,
-0.735973707246466
],
[
-0.20695222277100658,
-0.49432238782347404,
0.4674152769977092
],
[
-0.036027842865603454,
0.9824782413614577,
0.167334605401... | [] | null | null | null | null | null | null | 1.97491 | 0.88892 | null | CO_3354826880621499383688675 | 3354826880621499383688675913341220285386459000589796217216653322508931240878467392843906160029178957706230846075504962101698698741636727686041300249060732 | 11549630512775199503583942328995886728221660822618505234248168466674200309856159757218033372082444892613670286414057556732282133959834511704227537279437054 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.691136,
-0.360939,
-1.211769
],
[
2.396137,
-1.100544,
-1.393879
],
[
1.625339,
0.371726,
-2.028543
],
[
0.766131,
-0.910381,
-0.988601
],
[
2.428823,
0.558462,
0.340327
],
[
-2.85552,
-0.449752,
-0.006566
]
] | [
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_119563"
] | 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_1000980944153287598719502 | 10009809441532875987195026242003778285001109556428653299701664007411036430310852687434458527097710355651168074216554271916793654602838235343347823886448303 | 2025-04-16T17:11:55 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,120.382058 | [
[
-0.26658125176912795,
1.2197838818946332,
2.0557925357969076
],
[
0.21864817193073643,
-0.1290678457350937,
-0.38146894828335076
],
[
-0.7563728412612597,
-0.709413181152891,
-0.7704352339484936
],
[
0.17416602701478703,
-0.47381475324711947,
-1.92336168... | [] | null | null | null | null | null | null | 2.405249 | 1.232033 | null | CO_8788978722426018477297178 | 8788978722426018477297178409624393553567149396356071422155483097932135962542457229056634054710268199078908645546467027784787987287492158897255583110567353 | 12927255767416874637104686970708038295904023498768533032735268334571578408217805505643776245307144554631933447055959984410944388795108248365779783805501062 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.621908,
0.457493,
-2.844912
],
[
0.361306,
1.515417,
-2.851973
],
[
-0.255856,
-0.094403,
-2.623265
],
[
1.288865,
0.147218,
-3.57892
],
[
1.593589,
0.169061,
-1.398409
],
[
-1.895104,
-0.422778,
2.935094
]
] | [
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_428505"
] | 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_1000973717918445884176289 | 10009737179184458841762898808418421601588334887824955389733009415527418016468178486114223972627965250016399645276433173878677282235077134902925081888974265 | 2025-04-16T17:17:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.8302 | [
[
6.403983393590797,
0.17959979684423813,
1.5998073558720707
],
[
-0.04316368311574945,
-0.8679926654118825,
0.9763723851151341
],
[
-0.13362949730669024,
1.3425617803832193,
-0.4087941205145612
],
[
-5.779971467241105,
0.014668144637559605,
0.030218177725... | [] | null | null | null | null | null | null | 6.60323 | 2.906551 | null | CO_6364426949364273947575301 | 6364426949364273947575301541178142261305459967926393865765429625928490066472330295522437824097410061355329091624531671218884997503576549207023420620869964 | 2510041764725984882576616780858620207542922982617108187482835130864622964786782193769897992606084669091313975209330851997296432703115125439616522842125494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.400611,
-4.256828,
-1.389065
],
[
0.864787,
-4.894266,
-2.141762
],
[
0.863172,
-3.325336,
-1.552889
],
[
-0.563337,
-4.243164,
-1.371983
],
[
0.916532,
-4.361614,
0.498753
],
[
-1.126431,
6.597128,
0.289542
]
] | [
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_31067"
] | 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_1000915889060738672594598 | 10009158890607386725945981110233366808269303412037566570486152512346505655762368081097014462800651707528925780490917072944495903332759106418821543986313644 | 2025-04-16T17:55:11 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -17,275.819204 | [
[
0.6502983728256745,
-0.5938878510067463,
-1.4919598545632056
],
[
0.22804761157420536,
0.9406849563336696,
0.6129777791934163
],
[
-0.05810642159157223,
0.22646278346647675,
0.251417912625487
],
[
-0.5996923739399197,
-0.10821671175057472,
0.318022345024... | [] | null | null | null | null | null | null | 1.732494 | 0.752863 | null | CO_2236789647093792876386177 | 2236789647093792876386177020047652958314662969595672772729462246607028590290563737779702418244529021625041416820822837104550876932648080118646639691125803 | 12457980029802480710168434226768361919304786927909394566784884738476692900531207659409626385257624235738034672488758144880601882450525890525504181476065826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.270702,
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-0.340852
],
[
-0.508337,
-0.842853,
-0.862605
],
[
1.018315,
-0.919106,
0.082626
],
[
0.114976,
0.672489,
0.140675
],
[
1.462733,
0.667719,
-2.135113
],
[
-1.505171,
-0.617253,
2.185763
]
] | [
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_242585",
"SN2_275974",
"SN2_197798"
] | 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_1000928156142311090467552 | 10009281561423110904675527537588380019667745350775738661912854479030013115762637958879067414697916347208475877609930683276775160160915245435139821767971045 | 2025-04-16T16:45:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.716679 | [
[
-1.9394470236806696,
0.6611170615208407,
1.5984662683623507
],
[
0.5018840027891293,
0.1487218739977463,
-0.45334877054510814
],
[
0.6676564057927371,
-0.13390923335166247,
-0.8512547825739311
],
[
0.7375425945133967,
-0.27868394947954345,
0.345182966640... | [] | null | null | null | null | null | null | 2.598774 | 1.009004 | null | CO_9445733291066391488242983 | 9445733291066391488242983031309256766811563060799481501433503539199593615177492279113687199088067276039465910255653128488298474294421725327000550821530391 | 13042155328725524635542788698512772679272633948981279631539649595712264591163216506882793694073839405573124247609208228507309121344919392507669533645859350 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.356103,
0.258199,
-1.565408
],
[
0.392249,
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-2.23444
],
[
-1.063454,
1.034429,
-1.872233
],
[
-1.007185,
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-1.211132
],
[
0.410482,
1.141628,
0.028947
],
[
-0.620698,
-2.465007,
0.805711
]
] | [
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_171305"
] | 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_1000905777932968557078653 | 10009057779329685570786530996907179588361882754493266196378494768982038946048007469661918801065988985302697529322166558605262141662489810664873647902838118 | 2025-04-16T16:49:30 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.869442 | [
[
-0.5624370863328665,
3.1974956083593424,
0.31617937813990926
],
[
-1.952479432364081,
-3.2204869287761673,
-0.36967478297547807
],
[
0.8833555221758346,
0.865256497221998,
1.5732406591304446
],
[
1.033140804521012,
-0.5282470681450769,
-0.254628706494616... | [] | null | null | null | null | null | null | 3.784227 | 1.972949 | null | CO_1150590405553198528346710 | 11505904055531985283467100585617037569142342185735731164727701075052976834471499277952362257322089854284054752088994108040637954240324818445577343986763000 | 370307361892878558213439748558177145350582333265527540080426316644332900668237801654042488206631572173502335049826409366182783447192728797376424312716815 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-1.219856,
0.622954,
1.026538
],
[
-0.427384,
1.485468,
1.433455
],
[
-1.762779,
-0.197611,
1.505329
],
[
-2.085552,
1.241916,
0.657664
],
[
-0.420566,
-0.55782,
-0.470424
],
[
3.764986,
2.588551,
1.686308
]
] | [
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_355392"
] | 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_1000979554057188687894902 | 10009795540571886878949020588009032352908661589547294515307418068420570783018619408446968060747197034735274198214322087205809611818630177944631612609954310 | 2025-04-17T18:06:06 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,121.058348 | [
[
0.4609669497845629,
-0.4870322813720566,
0.5401332789530414
],
[
-0.04842467479977653,
-0.7329768291764329,
0.4073995540550674
],
[
0.5377601505568158,
1.0580378267442099,
0.25648915688195023
],
[
-0.9213960247473594,
0.31774775118616894,
-0.620494656960... | [] | null | null | null | null | null | null | 1.214256 | 0.781893 | null | CO_3694521730291071350728425 | 3694521730291071350728425953631515847255668930829371609201233952774311233916754435518260693938447701792168365269494817835557929892274238639594165931181857 | 3610375274254619776190429058286033852762222002654697055585414662220253319895353766201921582854697778928166937456870721831024848406589418007187892136225362 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.267856,
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0.552395
],
[
0.231691,
0.613651,
-0.150253
],
[
-0.36251,
-1.091679,
0.228821
],
[
1.305668,
-0.567186,
0.791959
],
[
0.164351,
-0.200922,
-2.462474
],
[
-0.327997,
0.34427,
2.216303
]
] | [
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_131232"
] | 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_1000965916354062779367908 | 10009659163540627793679085244350816596400244845384578780229224038832857420533391435245456757110479742821830717084422379667596784253227955343411369213009038 | 2025-04-16T17:17:21 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -21,696.646245 | [
[
-4.692553128244079,
-1.7395092850814757,
2.55529723954176
],
[
2.0561180374815904,
-0.4561718420283756,
1.2538587146521403
],
[
2.1930807131770855,
1.7460085201410414,
-1.2962834626637996
],
[
-0.9509667986484112,
0.6386990971520747,
-3.1307554217032783
... | [] | null | null | null | null | null | null | 5.619207 | 2.673492 | null | CO_9050505797221483372153562 | 9050505797221483372153562095371655114691196578850905025227157146636829990473836535735238163591358121777679782611478348628523695187191931258975037341460473 | 7770426607764437921328509545334167583295366044687117011713462025385433355964609528193314120344147547889427307158355384829425946795662625903308006850718486 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.584945,
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0.944527
],
[
0.514605,
0.277509,
1.020241
],
[
2.115455,
0.657146,
0.675807
],
[
1.936809,
-0.667966,
1.984851
],
[
-2.798137,
3.914639,
1.930304
],
[
0.63192,
-1.24187,
-0.795533
]
] | [
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_122204"
] | 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_1000992010353217007483611 | 10009920103532170074836119095756793850759020293220686003922897493700082860355927209442635640117629090113720701856298489631280940300748844531958803744987458 | 2025-04-16T17:32:26 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -141,144.242818 | [
[
0.3032282163225008,
0.4873531550707012,
-1.697070138891031
],
[
-1.6371660018339758,
-1.0350243948385363,
0.27621209071450403
],
[
0.8027617164249242,
-0.010066898074303396,
0.4980160349025833
],
[
0.7242823860727744,
0.08267537102673297,
-0.272128664366... | [] | null | null | null | null | null | null | 1.956497 | 1.324715 | null | CO_9246007792607709515526321 | 9246007792607709515526321485181617463482030037226123204231346866599518969013920535580453280484111221975008694240494280773998219016310650151175371465961 | 9637891522400414982659726681901985715340478328106886965127963059217237414424498994884963855243338000209279673413085334621719918048877340381944284166042308 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.059754,
-1.111481,
-2.247891
],
[
0.909665,
-1.013952,
-2.989652
],
[
-0.822626,
-0.533683,
-2.604621
],
[
-0.33626,
-2.099991,
-1.990599
],
[
0.924445,
-0.322564,
-0.757835
],
[
-0.927568,
0.617321,
1.359899
]
] | [
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_242452"
] | 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_1000944354222558351547633 | 10009443542225583515476330843102130466796768202529182125014939047182844581394346716755512547600153550276189361700230695760028892729395087423234964057324875 | 2025-04-16T21:28:46 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -83,632.50738 | [
[
-4.540669311340938,
-1.8538678485253373,
2.6831042161917953
],
[
1.3415035142424974,
-0.6068760367124599,
-0.8067119596188148
],
[
2.745896730757323,
0.795945721432081,
-0.2435122840309965
],
[
-0.07313863446413242,
0.9881233558866507,
-1.250375383827431... | [] | null | null | null | null | null | null | 5.590488 | 2.115086 | null | CO_7913186424945874211764833 | 7913186424945874211764833128169378691608631452559962144308067915050149665089753230566498942451584886402911286272969507930023978542707930625069466817072403 | 682213963994697991686250486649651215107815893980296337331205813191334705622143479422713807002320382307916135702907448695677530578824898397706574277511902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.057989,
-3.54353,
-0.497464
],
[
-0.356641,
-4.548311,
-0.210563
],
[
0.923931,
-3.305173,
-0.533207
],
[
-0.732483,
-3.324864,
-1.273545
],
[
-0.886754,
-2.901908,
1.029766
],
[
0.44537,
2.336342,
-0.357255
]
] | [
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_410690"
] | 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_1000989218215663782413332 | 10009892182156637824133324886965530299004054767863702544572041540138479429307772519123014831813197721088289642788514803502409423523370303397791898021925780 | 2025-04-16T21:12:08 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -2,732.3088 | [
[
-0.03451037766576337,
-0.2174263836166666,
0.28276789004786945
],
[
0.03440959041426603,
0.2176089319548378,
-0.2829509526067116
]
] | [] | null | null | null | null | null | null | 0.358607 | 0.358484 | null | CO_1859179198788898775384276 | 1859179198788898775384276809077136916886572567514107746396595472527109343446848205420044917531056418328830132654798889336313281237654441448862660620810222 | 6128783442038599516599659810476756031985687748585879648741725675518303253900776581712554996373618609435769953410356207551177766342905696260595052319890381 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00889,
0.056218,
-0.073099
],
[
-0.080006,
-0.50596,
0.657888
]
] | [
false,
false,
false
] | HF | FH | AB | [
"F",
"H"
] | [
0.5,
0.5
] | [
9,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_231082",
"SN2_236195",
"SN2_249705",
"SN2_250727",
"SN2_287329"
] | 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_1000996971866329806391231 | 10009969718663298063912310122880970159264031412568021566433517999798234591299410612540952035517915281578770534398083393582612781645304769047245033913469752 | 2025-04-16T19:57:50 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.806991 | [
[
-3.911630877933152,
-1.282104856104941,
-1.8439819561271924
],
[
2.5528773170644823,
-1.315344080272228,
2.8853538909273775
],
[
-0.07468283913885956,
1.955862490157964,
-1.3190963485078202
],
[
1.0612115967250344,
0.7196163477049842,
0.01151957146960947... | [] | null | null | null | null | null | null | 4.510534 | 2.172309 | null | CO_2967488964574655778481841 | 2967488964574655778481841027005755870741717790268184977671508218528139918689113419775020723332067350945933203802515830006379340744538513166154775618083528 | 11128995241513783270804494963395614574072683636228738368659487126228040284156415403829568585631478275654726036572643701815949490025854558118937856536123021 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.366206,
0.520946,
0.964131
],
[
-0.924659,
1.417277,
0.345067
],
[
0.205583,
0.224901,
1.891039
],
[
-1.301411,
-0.114788,
1.109224
],
[
0.368629,
-0.5813,
-0.820112
],
[
-1.702181,
2.906205,
3.815093
]
] | [
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_328709"
] | 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_1001031986538602638250476 | 10010319865386026382504760002931325191342265112599535434210206175347894297703872175239157672611622394523106061283934713110788549542901430852506970794960540 | 2025-04-16T20:42:07 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.588743 | [
[
-2.0717565165251473,
-1.9697593037891663,
-2.4095429330358056
],
[
2.973352988559988,
0.7663878030478017,
0.1405678768192088
],
[
-0.1349818976711699,
1.5720245272437547,
-2.12044601497044
],
[
1.4732849024579555,
-0.9230502726456601,
2.655142952990676
... | [] | null | null | null | null | null | null | 3.73872 | 2.585868 | null | CO_5655012571245827966200791 | 5655012571245827966200791249200815126875580671026078809409452395943174470968717798927265937313897449108594769671014635614522669661346242820682810327006379 | 5859926779415906277881386968217737463453820749976171583072738947968446961675431520253273676254803503473590282424854705727236753918733914965860582807050935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.005504,
2.067468,
2.481992
],
[
0.004291,
1.440272,
2.276435
],
[
0.784372,
3.010713,
2.109121
],
[
0.920913,
2.422819,
3.456068
],
[
2.609495,
1.50664,
1.618396
],
[
-3.064942,
-2.640676,
-2.955665
]
] | [
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_111477"
] | 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_1001049563177851022889515 | 10010495631778510228895152908782726345411854554690122974469650106622378312353721284206436448381261579455783142161108465048184502141473319878729395844048041 | 2025-04-17T17:56:16 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -26,119.967312 | [
[
0.05790330442656483,
5.513440094877055,
2.8220373854981977
],
[
-0.4038987397275475,
-0.2288431109520951,
1.097443585196987
],
[
-1.4334399995522258,
-2.7119370834300986,
-0.5182830142049544
],
[
2.36927431229725,
-2.487700361247969,
-3.809222802881118
... | [] | null | null | null | null | null | null | 6.19397 | 2.725762 | null | CO_6620676768528900285461335 | 6620676768528900285461335405115093472008401306325889268863723691364047572160769053797289102707304460125913714523232124216277545782656909696045691050401350 | 3585270849561582308806535837026239418933030603275743013086284243471654657848952082517589974584535470085564937689976914659538273661977979625294793256885687 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.176943,
-4.925452,
-0.786369
],
[
0.749434,
-5.632759,
-0.130893
],
[
1.939811,
-4.103753,
-0.380327
],
[
1.445023,
-5.352217,
-1.624623
],
[
-0.060858,
-3.813775,
-1.519011
],
[
-0.597726,
6.439742,
1.922191
]
] | [
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_43979"
] | 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_1001039586419117331079717 | 10010395864191173310797177425258120185751005013360914267932397857853800825458572663505366857706522869424002687488927922939154570255607735445811056775241758 | 2025-04-16T20:14:25 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -79,210.223102 | [
[
-0.11002933961551414,
-2.8084856139371728,
0.6190291280486241
],
[
0.0732954717687584,
0.46085433545763477,
0.2531132981774602
],
[
-0.45204213582033903,
0.9967128979734446,
-0.5161957925017517
],
[
0.8173933513948495,
1.3619473854556596,
-0.136908682525... | [] | null | null | null | null | null | null | 2.878002 | 1.110959 | null | CO_1925820563426840180877387 | 1925820563426840180877387140969970456561772798515854824204327326070529190438371842316180793613404119715197481435390665213097092782171097795096177058402024 | 8520904284821988616709165579279764816463739282480618036476415523343668516461384406580355567337353307154685833530922236827505923039390956258547080548234196 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.824823,
0.360693,
-0.09754
],
[
-1.03961,
-0.320201,
-0.455993
],
[
-2.068191,
1.00391,
-0.895469
],
[
-2.668079,
-0.345046,
0.182324
],
[
-1.079701,
1.389234,
1.614774
],
[
2.112829,
-2.175206,
-2.395104
]
] | [
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_394212"
] | 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_1001095234154364664517568 | 10010952341543646645175686479667132404983088893749630295180215787870721299814012708607225483159876225491462082037322343681521284894806757771142668268981599 | 2025-04-16T20:09:21 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -78,124.934827 | [
[
-0.1479289457232111,
-0.429079611761085,
-0.153930929394012
],
[
0.1480256192093412,
0.42884049914911426,
0.15385122519002176
]
] | [] | null | null | null | null | null | null | 0.479257 | 0.479152 | null | CO_2738252732123874345206135 | 2738252732123874345206135764698954128391134927048493006881438375936899760325385392576818084196940082635097663815986602637478847025851995361096455550644045 | 2738252732123874345206135764698954128391134927048493006881438375936899760325385392576818084196940082635097663815986602637478847025851995361096455550644045 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.941658,
-2.74229,
-0.980309
],
[
0.621849,
1.810947,
0.647374
]
] | [
false,
false,
false
] | BrI | BrI | AB | [
"Br",
"I"
] | [
0.5,
0.5
] | [
35,
53
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"SN2_80508"
] | 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_1001046269482980235540776 | 10010462694829802355407761171785231099923512145293367132004690891298218463050942331273780301373837993224434628671807894350223420456643156208906834925196915 | 2025-04-16T21:51:00 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -11,893.023599 | [
[
6.091702836577688,
3.944566197683934,
1.4649920656982738
],
[
-2.7245452600600135,
-2.856300937241927,
-1.0801488013724458
],
[
-0.8253982245788246,
-1.7372559701015708,
-1.233045632997268
],
[
-1.848997150330527,
0.20040773629240113,
-0.4812421566176684... | [] | null | null | null | null | null | null | 7.403691 | 2.877882 | null | CO_5803894125921777185370166 | 5803894125921777185370166329832489362795577346052667763491375178029482012001747357383698768716524130274963921951341648743382905490484721605064582418279598 | 12751970556140928628060550941150985268889467968388208163698964208206130816640347962905603507414855234255057691040583653826670205072449776442379430554312314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.071308,
1.129849,
1.722729
],
[
0.680849,
2.29324,
1.765759
],
[
0.343225,
1.042774,
2.772156
],
[
-1.081262,
1.347093,
1.688442
],
[
0.800625,
0.032902,
0.036657
],
[
-4.660899,
-1.467335,
-2.056173
]
] | [
false,
false,
false
] | CH3FI | CFH3I | A3BCD | [
"C",
"F",
"H",
"I"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
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"SN2_380873"
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PO_1001027680058275620852059 | 10010276800582756208520591305574286640918350917566470622124867984799356661128332587674773185847249684047701293051328573187991089482433330555025449074570422 | 2025-04-16T17:45:49 | DS_3tspv1150ejj_0 | 1 | ORCA 4.0.1 | null | -6,514.445169 | [
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