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[
1.7336000204086304,
1.7414029836654663,
0.321784615516... | [
false,
false,
false
] | CH4N4O2 | CH4N4O2 | A4B4C2D | [
"C",
"H",
"N",
"O"
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1,
1,
1,
1,
7,
7,
7,
7,
8,
8
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0,
0,
0
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"ani1x-release_361158",
"ANI-2x-wB97X-631Gd__natoms_011__ix_422134"
] | null | data/MD/0801/MD_9436855571093698995590801.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} |
PO_1001959405967933984626152 | 10019594059679339846261523472169583163956632056680098961775551925631830459001041778582848992048021866458887933245334096761052970006777336920721863294263606 | 2025-04-17T17:56:16 | DS_ko3rpzre7bea_0 | 1 | Gaussian 09 | wB97x | -5,336.658946 | [
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[
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false,
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"C",
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6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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"ani1x-release_2945382",
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] | null | data/MD/0801/MD_9436855571093698995590801.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} |
PO_1001994740481383050895385 | 10019947404813830508953857931849167610659292275358400466499813630021789722244745304075803304114172092800871334929014502793855387602162616831043921428817575 | 2025-04-16T21:37:17 | DS_ko3rpzre7bea_0 | 1 | Gaussian 09 | wB97x | -16,452.779318 | [
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... | [] | null | null | null | null | null | null | 34.037159 | 7.301296 | null | CO_1017658086817084988680840 | 10176580868170849886808409346705615102013356723873136747379505495768498201621465057666292496353601163239174689690135709296990870097119944008156226813971424 | 6315182316973256230338187186192087600782024783356834210786556723309707604503420390801736781233225613741136159340162751334107145551871517012333366118491218 | [
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[
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7,
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8
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0
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"ani1x-release_4544469",
"ANI-2x-wB97X-631Gd__natoms_023__ix_40590"
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PO_1001928923320219987115606 | 10019289233202199871156067316857102461185282633912440161097027358607678614143817372977562310757718362487242983070863577508839001634374502919451501129036916 | 2025-04-16T19:07:41 | DS_ko3rpzre7bea_0 | 1 | Gaussian 09 | wB97x | -12,435.777153 | [
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[
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[
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0.028... | [
false,
false,
false
] | C9H8N2 | C9H8N2 | A9B8C2 | [
"C",
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6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"ani1x-release_4810393",
"ANI-2x-wB97X-631Gd__natoms_019__ix_179820"
] | null | data/MD/0801/MD_9436855571093698995590801.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} |
PO_1001934846351920832974428 | 10019348463519208329744287237715943276605801680384974887085735900477387774810046101546880995307774378565867138878950869070287253847934574250604617486487446 | 2025-04-16T21:13:40 | DS_ko3rpzre7bea_0 | 1 | Gaussian 09 | wB97x | -6,785.664721 | [
[
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[
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[
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... | [] | null | null | null | null | null | null | 24.533168 | 9.183505 | null | CO_3529782427275360014814452 | 3529782427275360014814452201755410952494894549672010531685999909440157382545301590920138052143264954334788058205047387268579804749350224794530213717796282 | 268002160644914437844065318430271016479442505397655438441477150668439008240261262453094908239267589073030365762314683611803833805847766150907298231603761 | [
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[
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[
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[
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0.3487119674... | [
false,
false,
false
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"O"
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6,
6,
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1,
1,
1,
1,
1,
1,
1,
1,
7,
8
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"ani1x-release_1891303",
"ANI-2x-wB97X-631Gd__natoms_014__ix_128915"
] | null | data/MD/0801/MD_9436855571093698995590801.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} |
PO_1001956698478187053312742 | 10019566984781870533127424936893263415851040201145822681094729253084344991991368724763078874794995567463688644253932795956776723109694763499684214558466036 | 2025-04-16T21:52:07 | DS_ko3rpzre7bea_0 | 1 | Gaussian 09 | wB97x | -9,864.782212 | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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0.9726095199584961,
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false,
false,
false
] | C6H7NO | C6H7NO | A7B6CD | [
"C",
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] | [
0.4,
0.4666666666666667,
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6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
7,
8
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ani1x-release_4055353",
"ANI-2x-wB97X-631Gd__natoms_015__ix_368918"
] | null | data/MD/0801/MD_9436855571093698995590801.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} |
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