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 |
|---|---|---|---|---|---|---|---|
600 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,211.421557 | 6.853294 |
601 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.848149 | 5.426702 |
602 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.666199 | 3.608651 |
603 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,217.007329 | 1.267522 |
604 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.126989 | 6.147862 |
605 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.680902 | 3.593948 |
606 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.492155 | 5.782695 |
607 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.568197 | 2.706654 |
608 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.087818 | 4.187032 |
609 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.098007 | 4.176843 |
610 | C14Cl1H11 | 0 | 1 | orbnet_denali | 26 | -27,218.825705 | -0.550854 |
611 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.629822 | 3.645029 |
612 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.487996 | 3.786855 |
613 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.578979 | 3.695871 |
614 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.497489 | 3.777362 |
615 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.859824 | 3.415027 |
616 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,211.510001 | 6.76485 |
617 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.379645 | 1.895206 |
618 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.841135 | 3.433715 |
619 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,218.704625 | -0.429775 |
620 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.292202 | 3.982649 |
621 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,212.822113 | 5.452738 |
622 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.548015 | 3.726835 |
623 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.345544 | 5.929306 |
624 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.988252 | 3.286599 |
625 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.655631 | 3.61922 |
626 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.477775 | 3.797076 |
627 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.737116 | 4.537734 |
628 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.672279 | 4.602572 |
629 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.231326 | 6.043525 |
630 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,218.160092 | 0.114759 |
631 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,218.031592 | 0.243258 |
632 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,211.700921 | 6.573929 |
633 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.503109 | 2.771742 |
634 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.874153 | 2.400698 |
635 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.466082 | 3.808769 |
636 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.495009 | 3.779842 |
637 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.306217 | 1.968634 |
638 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.816227 | 2.458623 |
639 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.010621 | 5.26423 |
640 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,212.364923 | 5.909928 |
641 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.834916 | 3.439935 |
642 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.992035 | 4.282815 |
643 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,214.717056 | 3.557795 |
644 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.108528 | 2.166323 |
645 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,210.183443 | 8.091407 |
646 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.467823 | 2.807027 |
647 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.507421 | 4.76743 |
648 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.912407 | 3.362444 |
649 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.534525 | 3.740325 |
650 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.445959 | 3.828892 |
651 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.001529 | 4.273322 |
652 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.830736 | 3.444115 |
653 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.880461 | 3.39439 |
654 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.937884 | 4.336966 |
655 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.197546 | 3.077304 |
656 | C14Cl1H11 | 0 | 1 | orbnet_denali | 26 | -27,218.851898 | -0.577047 |
657 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.80242 | 4.472431 |
658 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.266856 | 3.007995 |
659 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,210.861603 | 7.413248 |
660 | B1C67H62I1N2O24 | 0 | 1 | elytes | 157 | -131,371.843597 | 13.057498 |
661 | B1C67H62I1N2O24 | 0 | 1 | elytes | 157 | -131,372.240347 | 12.660748 |
662 | B1C67H62I1N2O24 | 0 | 1 | elytes | 157 | -131,364.473486 | 20.427609 |
663 | B1C67H62I1N2O24 | 0 | 1 | elytes | 157 | -131,368.744674 | 16.156421 |
664 | B1C67H62I1N2O24 | 0 | 1 | elytes | 157 | -131,372.546717 | 12.354378 |
665 | B1C67H62I1N2O24 | 0 | 1 | elytes | 157 | -131,371.354088 | 13.547007 |
666 | C31F12H69N7O16S4 | 0 | 1 | elytes | 139 | -152,398.582415 | 0.238077 |
667 | C31F12H69N7O16S4 | -1 | 2 | elytes | 139 | -152,394.950368 | 3.870124 |
668 | C31F12H69N7O16S4 | 0 | 1 | elytes | 139 | -152,394.58982 | 4.230671 |
669 | C31F12H69N7O16S4 | 0 | 1 | elytes | 139 | -152,386.950563 | 11.869928 |
670 | C31F12H69N7O16S4 | 0 | 1 | elytes | 139 | -152,387.311274 | 11.509217 |
671 | C31F12H69N7O16S4 | 0 | 1 | elytes | 139 | -152,351.702722 | 47.117769 |
672 | C41Cl1F2H62N11O12 | 0 | 1 | biomolecules | 129 | -102,444.630529 | -6.058408 |
673 | C48Cl1H81N14O13 | 0 | 1 | biomolecules | 157 | -111,092.088241 | -5.57892 |
674 | C61F2H90N17O20S3 | -1 | 1 | biomolecules | 193 | -168,945.511846 | -9.509813 |
675 | B2C22Cl1H67N3O22 | -1 | 1 | elytes | 117 | -87,289.296951 | -0.327321 |
676 | B2C22Cl1H67N3O22 | -1 | 1 | elytes | 117 | -87,292.564977 | -3.595347 |
677 | B2C22Cl1H67N3O22 | -1 | 1 | elytes | 117 | -87,292.589314 | -3.619684 |
678 | B2C22Cl1H67N3O22 | -1 | 1 | elytes | 117 | -87,291.705 | -2.73537 |
679 | B2C22Cl1H67N3O22 | -1 | 1 | elytes | 117 | -87,292.02523 | -3.0556 |
680 | B2C22Cl1H67N3O22 | -1 | 1 | elytes | 117 | -87,292.968773 | -3.999143 |
681 | C7H58N1O21 | 1 | 1 | elytes | 87 | -52,679.504793 | 0.169422 |
682 | C7H58N1O21 | 1 | 1 | elytes | 87 | -52,682.382886 | -2.70867 |
683 | C7H58N1O21 | 1 | 1 | elytes | 87 | -52,683.034248 | -3.360033 |
684 | C7H58N1O21 | 1 | 1 | elytes | 87 | -52,683.534127 | -3.859912 |
685 | C7H58N1O21 | 1 | 1 | elytes | 87 | -52,684.042055 | -4.367839 |
686 | C7H58N1O21 | 1 | 1 | elytes | 87 | -52,684.519233 | -4.845018 |
687 | Br1C37H52N7O9S1 | 0 | 1 | biomolecules | 107 | -148,952.73851 | -7.259458 |
688 | Br1C37H52N7O9S1 | 0 | 1 | biomolecules | 107 | -148,949.583138 | -4.104087 |
689 | Br1C37H52N7O9S1 | 0 | 1 | biomolecules | 107 | -148,947.272306 | -1.793254 |
690 | Al1C18F1H39I1N1O5 | -1 | 1 | elytes | 66 | -48,437.242702 | -10.597571 |
691 | Al1C18F1H39I1N1O5 | -1 | 1 | elytes | 66 | -48,439.983129 | -13.337998 |
692 | Al1C18F1H39I1N1O5 | -1 | 1 | elytes | 66 | -48,439.596476 | -12.951345 |
693 | Al1C18F1H39I1N1O5 | -1 | 1 | elytes | 66 | -48,438.863614 | -12.218483 |
694 | Al1C18F1H39I1N1O5 | -1 | 1 | elytes | 66 | -48,433.90104 | -7.25591 |
695 | Al1C18F1H39I1N1O5 | -1 | 1 | elytes | 66 | -48,439.302187 | -12.657056 |
696 | Br3C27H40N1Nb1O14S1 | -1 | 1 | elytes | 87 | -281,309.443657 | -1.040111 |
697 | Br3C27H40N1Nb1O14S1 | -1 | 1 | elytes | 87 | -281,312.56141 | -4.157864 |
698 | Br3C27H40N1Nb1O14S1 | -1 | 1 | elytes | 87 | -281,311.084246 | -2.6807 |
699 | Br3C27H40N1Nb1O14S1 | -1 | 1 | elytes | 87 | -281,304.732077 | 3.67147 |
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