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 |
|---|---|---|---|---|---|---|---|
27,479 | C28Cl1H29N2O8S1 | 0 | 1 | orbnet_denali | 69 | -72,223.498647 | 0.3028 |
27,480 | C29H36N2O4S1 | 0 | 1 | orbnet_denali | 72 | -52,663.264617 | -3.779503 |
27,481 | C14F1H14N3O1S2 | 0 | 1 | geom_orca6 | 35 | -45,652.239639 | -2.175962 |
27,482 | C21F3H26N3O6 | 0 | 1 | spice | 59 | -47,107.940115 | -2.438987 |
27,483 | C18H21N4O10P1 | 0 | 1 | spice | 54 | -54,728.066387 | 5.596768 |
27,484 | C21H18N4O4S3 | 0 | 1 | geom_orca6 | 50 | -68,725.132314 | 0.193089 |
27,485 | C21Cl2H20N6O4 | 0 | 1 | geom_orca6 | 53 | -64,249.993891 | 27.982476 |
27,486 | C16H62N4O24 | 0 | 1 | spice | 106 | -72,691.693567 | 0.851216 |
27,487 | C7H4I1Li1O2 | 0 | 1 | orbnet_denali | 15 | -19,725.302834 | -5.160302 |
27,488 | C28H33N3O1S1 | 0 | 1 | orbnet_denali | 66 | -46,919.810884 | 1.767617 |
27,489 | C18H29N5O11P2 | 0 | 1 | spice | 65 | -67,693.191677 | -3.452777 |
27,490 | C9F3H11N2O2S1 | 0 | 1 | orbnet_denali | 28 | -35,572.065633 | 1.376143 |
27,491 | C7Cl1F3H5N3O1 | 0 | 1 | geom_orca6 | 20 | -34,533.006671 | 0.331429 |
27,492 | C4H3Li1N4O4 | 0 | 1 | orbnet_denali | 16 | -18,552.072501 | -1.449683 |
27,493 | C24F3H16N5O3S1 | 0 | 1 | orbnet_denali | 52 | -57,726.235076 | 3.534417 |
27,494 | C14H24N4O5S3 | 0 | 1 | spice | 50 | -63,612.88394 | -4.124205 |
27,495 | C4Cl2F1H3I1N2O6P1 | 0 | 1 | orbnet_denali | 20 | -64,610.590454 | 4.602212 |
27,496 | Br1C16H16N3O4S2 | 0 | 1 | orbnet_denali | 42 | -121,222.580524 | 1.94183 |
27,497 | C24Cl1F1H19N1O1 | 0 | 1 | orbnet_denali | 47 | -43,971.549859 | 1.653225 |
27,498 | C17H10K2O8 | 0 | 1 | orbnet_denali | 37 | -66,822.592984 | -3.98159 |
27,499 | C31Cl1F1H29N5O4 | 0 | 1 | spice | 71 | -63,498.444658 | -0.446143 |
27,500 | C20Cl1H26N5O4S2 | 0 | 1 | spice | 58 | -70,997.393032 | -3.649882 |
27,501 | Br2C22H22N2O6 | 0 | 1 | spice | 54 | -178,521.926254 | -1.033988 |
27,502 | C23H43N1O3S1 | 0 | 1 | orbnet_denali | 71 | -43,016.034744 | -5.897656 |
27,503 | B1C13F1H11N3O3S1 | 0 | 1 | orbnet_denali | 33 | -38,501.210468 | 2.9732 |
27,504 | Br1C13F6H8N3O2S1 | 0 | 1 | geom_orca6 | 34 | -119,340.583232 | 18.3348 |
27,505 | C29F1H29Mg1N1O5P1 | 0 | 1 | orbnet_denali | 67 | -59,718.935725 | 0.256982 |
27,506 | C24Cl1F5H15N3O2 | 0 | 1 | geom_orca6 | 50 | -59,780.843631 | 26.437588 |
27,507 | C1H7I1N3O5P1S1 | 0 | 1 | orbnet_denali | 19 | -44,077.905103 | 5.337807 |
27,508 | C28Cl1F2H25N6O3 | 0 | 1 | spice | 65 | -62,483.846411 | -1.212098 |
27,509 | C29H22N6O4S2 | 0 | 1 | orbnet_denali | 63 | -69,230.134147 | 2.327143 |
27,510 | C18F1H12N1O3S2 | 0 | 1 | geom_orca6 | 37 | -50,881.433793 | -0.001457 |
27,511 | C17F3H13N2O1S2 | 0 | 1 | geom_orca6 | 38 | -52,692.086509 | -2.235262 |
27,512 | C4Cl1F4H3S2 | 0 | 1 | ani2x | 14 | -49,258.285466 | -0.241417 |
27,513 | B1C24Cl1H30N2O4 | 0 | 1 | orbnet_denali | 62 | -49,744.621477 | -0.797259 |
27,514 | C32Cl1H21O3 | 0 | 1 | orbnet_denali | 57 | -52,186.442609 | 3.748785 |
27,515 | H6N1O5P1S4Si1 | 0 | 1 | orbnet_denali | 18 | -72,335.517317 | 0.018487 |
27,516 | C22F5H23N2O5 | 0 | 1 | spice | 57 | -49,993.228685 | -1.960737 |
27,517 | C20H14O8 | 0 | 1 | orbnet_denali | 42 | -37,346.642891 | 2.234398 |
27,518 | C4Cl1H7N2O2S2 | 0 | 1 | ani2x | 18 | -45,525.877606 | 3.016404 |
27,519 | C16Cl2F3H7N4 | 0 | 1 | geom_orca6 | 32 | -55,849.904239 | 14.81242 |
27,520 | C6H15N7O3 | 0 | 1 | ani2x | 31 | -23,038.535765 | 0.216911 |
27,521 | C17H18O1S2 | 0 | 1 | geom_orca6 | 38 | -41,627.288721 | 9.549598 |
27,522 | C28F1H26N1O4S1 | 0 | 1 | orbnet_denali | 61 | -52,688.033639 | 1.491097 |
27,523 | C16Cl4H10N6O2 | 0 | 1 | geom_orca6 | 38 | -79,867.83743 | 13.678473 |
27,524 | C3H6S6 | 0 | 1 | ani2x | 15 | -68,216.946541 | -0.201065 |
27,525 | C7Cl1H12N1O2S2 | 0 | 1 | ani2x | 25 | -47,219.63613 | 10.189335 |
27,526 | C11Cl1H11N4O3 | 0 | 1 | geom_orca6 | 30 | -36,210.210705 | 1.500711 |
27,527 | C23Cl1H18N5O5S2 | 0 | 1 | geom_orca6 | 54 | -76,002.072246 | 23.135067 |
27,528 | C17Cl1H12N3O4S2 | 0 | 1 | geom_orca6 | 39 | -64,655.945026 | 21.857409 |
27,529 | C5Cl4F2H6 | 0 | 1 | ani2x | 17 | -60,805.268082 | 0.226045 |
27,530 | C25Cl1F1H23N1O3 | 0 | 1 | orbnet_denali | 54 | -49,171.779283 | -2.026229 |
27,531 | C24Cl1F1H28I1N3O6 | 0 | 1 | spice | 64 | -65,439.791472 | -4.019273 |
27,532 | C8Cl1F2H9O1S1 | 0 | 1 | ani2x | 22 | -39,279.132311 | 1.556358 |
27,533 | Br2C4H9I3N1O9P1 | 0 | 1 | orbnet_denali | 29 | -197,880.55357 | 4.415505 |
27,534 | B1C10F2H17N3O10P3 | 0 | 1 | orbnet_denali | 46 | -69,575.399226 | 0.198981 |
27,535 | C19H12N2O8 | 0 | 1 | geom_orca6 | 41 | -39,233.834824 | 26.775117 |
27,536 | C20H21K1N2O2 | 0 | 1 | orbnet_denali | 46 | -44,482.489631 | -4.904418 |
27,537 | C20H16N6O6S3 | 0 | 1 | orbnet_denali | 51 | -74,722.771805 | 9.784205 |
27,538 | C23H29N3O7S4 | 0 | 1 | orbnet_denali | 66 | -86,461.519569 | 1.55625 |
27,539 | C23Cl1F6H20N5O5 | 0 | 1 | orbnet_denali | 60 | -70,694.290311 | -2.88102 |
27,540 | C15H64N4O21 | 0 | 1 | spice | 104 | -65,551.021703 | -6.943609 |
27,541 | C24F3H35N2O6S1 | 0 | 1 | orbnet_denali | 71 | -59,710.552794 | -5.328425 |
27,542 | B1Br1H4O6P2 | 0 | 1 | orbnet_denali | 14 | -101,648.722149 | 2.809935 |
27,543 | C2F5H2I3O2S1 | 0 | 1 | orbnet_denali | 15 | -54,921.857178 | -0.757125 |
27,544 | C2H7N3O2S2 | 0 | 1 | ani2x | 16 | -32,418.141854 | 4.556191 |
27,545 | Br3C19F6H25N1O2P1 | 0 | 1 | orbnet_denali | 57 | -261,420.41346 | -8.033381 |
27,546 | Br1C22H25N6O2 | 0 | 1 | spice | 56 | -106,300.041394 | -2.831902 |
27,547 | C24Cl2F1H29N2O4 | 0 | 1 | spice | 62 | -64,293.152576 | -4.273269 |
27,548 | C13F1H16N3O2S2 | 0 | 1 | geom_orca6 | 37 | -46,693.296242 | -0.703346 |
27,549 | Br1C23H19N2O4S2 | 0 | 1 | geom_orca6 | 51 | -127,026.442563 | 15.722532 |
27,550 | Br1C16Cl1H17N1O1 | 0 | 1 | orbnet_denali | 37 | -102,970.245046 | -1.356822 |
27,551 | Br3C3Cl1F1H4N2O7P1S2 | 0 | 1 | orbnet_denali | 24 | -276,808.546589 | 8.339133 |
27,552 | C9Cl3H17N2O5S1 | 0 | 1 | geom_orca6 | 37 | -71,215.147505 | 12.206609 |
27,553 | C1Cl1F1N2 | 0 | 1 | orbnet_denali | 5 | -19,252.760754 | 4.876428 |
27,554 | C14H31N3O4S1 | 0 | 1 | spice | 53 | -38,516.626759 | -4.039219 |
27,555 | C13Cl1H7N6S2 | 0 | 1 | geom_orca6 | 29 | -56,727.112823 | 2.438987 |
27,556 | C18H25N5O8S1 | 0 | 1 | spice | 57 | -53,739.738739 | -2.491594 |
27,557 | C24Cl1F1H31N7O2 | 0 | 1 | spice | 66 | -55,158.43209 | -3.293765 |
27,558 | C14H31N4O11P1 | 0 | 1 | spice | 61 | -52,796.342767 | -3.865578 |
27,559 | C2H13N1O2S3Si4 | 0 | 1 | orbnet_denali | 25 | -71,881.634109 | 14.134337 |
27,560 | C15Cl1F3H11N3O2S1 | 0 | 1 | geom_orca6 | 36 | -55,810.250502 | -1.116805 |
27,561 | C14F3H24N3O7S2 | 0 | 1 | orbnet_denali | 53 | -63,527.715966 | 3.250379 |
27,562 | C2H1I1O1 | 0 | 1 | orbnet_denali | 5 | -12,236.727388 | 0.556578 |
27,563 | B2H8O1Si2 | 0 | 1 | orbnet_denali | 13 | -19,282.432743 | 11.891381 |
27,564 | C21H33I1N2O6S2 | 0 | 1 | spice | 65 | -67,349.292818 | -5.397752 |
27,565 | C18H15N4O2P1 | 0 | 1 | geom_orca6 | 40 | -38,238.263603 | 17.575476 |
27,566 | B2C19F8H40N2 | 0 | 1 | orbnet_denali | 71 | -46,427.843442 | -6.043371 |
27,567 | C8Cl1H14N1O1S1 | 0 | 1 | ani2x | 26 | -35,414.649203 | 1.6316 |
27,568 | Br1C3Cl1F1H6I3N1O6P1S1 | 0 | 1 | orbnet_denali | 24 | -146,683.653193 | 5.241189 |
27,569 | C21F3H23N6O5 | 0 | 1 | spice | 58 | -49,482.001471 | -0.904576 |
27,570 | C2H8N3O6P1S1 | 0 | 1 | orbnet_denali | 21 | -39,081.019751 | 3.872764 |
27,571 | C23Cl2H27N5O4S1 | 0 | 1 | orbnet_denali | 62 | -75,804.576095 | 4.015584 |
27,572 | C22Cl1H21N3Na2O7P1 | 0 | 1 | orbnet_denali | 57 | -72,607.941531 | -11.641249 |
27,573 | C16H22N6O5S3 | 0 | 1 | spice | 52 | -68,624.722565 | 7.261353 |
27,574 | C13Cl1F1H13N1O2 | 0 | 1 | geom_orca6 | 31 | -34,507.749588 | 8.567938 |
27,575 | C7F2H16N2S1 | 0 | 1 | ani2x | 28 | -26,767.622056 | -1.489893 |
27,576 | C12H26N4O2S1 | 0 | 1 | spice | 45 | -33,757.544732 | -4.222758 |
27,577 | C23Cl1F3H21N5O3 | 0 | 1 | orbnet_denali | 56 | -58,456.506538 | 3.344282 |
27,578 | C2H9N4O7P1Si3 | 0 | 1 | orbnet_denali | 26 | -55,432.824786 | 13.686759 |
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