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[
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[
false,
false,
false
] |
C10H18F6LiNO5S2
|
C10F6H18LiNO5S2
|
A18B10C6D5E2FG
|
[
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
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[
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0.023255813953488372,
0.023255813953488372,
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[
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 43
| 7
| 0
|
[
0,
0,
0
] |
[
"dbe_salt"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
PO_4900272621463251238149776
|
4900272621463251238149776343639695636029095224906938354714766689548175950522001011958992297021817140742360541374883115876122263236001035581357635978570624
| 2025-04-16T20:57:06
|
DS_xs942mj0c3dx_0
| 1
|
Gaussian 16
|
DFT-B3LYP
| -703.625845
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1244223362276079569133309
|
12442233622760795691333090478499797859673797456071400641333283583474625151684775787489986710946029542892441657113674241294552312745938222628881369067679040
|
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[
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[
false,
false,
false
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C2H6O3S
|
C2H6O3S
|
A6B3C2D
|
[
"C",
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"O",
"S"
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[
0.16666666666666666,
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[
16,
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1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"dms",
"esp_S(=O)(OC)OC"
] | null |
data/MD/7674/MD_9858864948818539608027674.json
| null | null | null |
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
|
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