id
int64 | positions
sequence | atomicNumbers
sequence | elements
sequence | charge
int64 | multiplicity
int64 | totalEnergy
float64 | gradient
sequence | dipoleMoment
sequence | atomizationEnergy
float64 |
|---|---|---|---|---|---|---|---|---|---|
0 | [
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1,
1
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"C",
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"H",
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] | [
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0.9352725744247437
] | 0.021488 |
1 | [
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[
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[
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[
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[
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8,
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1,
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1,
1
] | [
"C",
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"O",
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"H",
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] | 0 | 1 | -342.621578 | [
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[
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]
] | [
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0.443616658449173,
0.6812015771865845
] | -0.014309 |
2 | [
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[
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8,
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1
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] | 0 | 1 | -685.258165 | [
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] | [
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3 | [
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