index int64 0 2.76M | composition stringlengths 3 42 | charge int64 -10 10 | spin int64 1 11 | data_id stringclasses 8
values | natoms int64 2 350 | energy_total_eV float64 -6,603,070.43 -1,787.07 | energy_linref_eV float64 -115.21 307 |
|---|---|---|---|---|---|---|---|
27,679 | C29H30N2O7S2 | 0 | 1 | orbnet_denali | 70 | -69,541.998343 | -0.194941 |
27,680 | C26H26N1Na1O2 | 0 | 1 | orbnet_denali | 56 | -37,383.665105 | -3.533608 |
27,681 | C24H15N7O1 | 0 | 1 | geom_orca6 | 47 | -37,609.809638 | 2.394264 |
27,682 | Br4C15H17N5O4 | 0 | 1 | spice | 45 | -311,644.233916 | -3.017532 |
27,683 | C20Cl1H31N6O2S1 | 0 | 1 | spice | 61 | -57,637.306407 | -3.684319 |
27,684 | C5Cl1F2H6N1O1 | 0 | 1 | ani2x | 16 | -26,768.630558 | 8.167129 |
27,685 | B1Br3C1F1N1O1 | 0 | 1 | orbnet_denali | 8 | -218,096.045968 | 2.089432 |
27,686 | C17F6H17N3O3S2 | 0 | 1 | spice | 48 | -66,494.937934 | -3.247709 |
27,687 | C19H24N8O4S1 | 0 | 1 | geom_orca6 | 56 | -51,014.005745 | 24.698165 |
27,688 | C15F1H13N4O2S2 | 0 | 1 | geom_orca6 | 37 | -50,197.517994 | 11.906751 |
27,689 | C26H25N9O4 | 0 | 1 | spice | 64 | -48,966.664655 | 3.674878 |
27,690 | Br1C2I1O3 | 0 | 1 | orbnet_denali | 7 | -86,359.151294 | -0.057257 |
27,691 | Br1C18H12N1O2 | 0 | 1 | geom_orca6 | 34 | -94,488.211446 | 0.604656 |
27,692 | C10Cl2H7N5O2 | 0 | 1 | geom_orca6 | 26 | -47,073.629325 | 1.989959 |
27,693 | C2H10N3O5P1S2 | 0 | 1 | orbnet_denali | 23 | -47,903.355046 | 0.636192 |
27,694 | C25Cl1H31N2O8S1 | 0 | 1 | orbnet_denali | 68 | -69,145.595183 | -1.341179 |
27,695 | B1C24Cl1H30N2O4 | 0 | 1 | orbnet_denali | 62 | -49,747.575037 | -3.750819 |
27,696 | C24Cl1F1H19N1O1 | 0 | 1 | orbnet_denali | 47 | -43,971.879348 | 1.323737 |
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