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 |
|---|---|---|---|---|---|---|---|
800 | C39H56N7O15S1 | -1 | 1 | biomolecules | 118 | -93,332.263301 | -4.358686 |
801 | C39F2H48N9O16 | -3 | 1 | biomolecules | 114 | -92,831.172818 | -2.67023 |
802 | C36H60I1N12O11 | 1 | 1 | biomolecules | 120 | -86,804.999099 | 0.739348 |
803 | C33F3H69N1O18P4 | 1 | 1 | elytes | 128 | -118,993.688225 | -2.755449 |
804 | C33F3H69N1O18P4 | 1 | 1 | elytes | 128 | -118,982.539783 | 8.392993 |
805 | C33F3H69N1O18P4 | 1 | 1 | elytes | 128 | -118,987.449774 | 3.483002 |
806 | C33F3H69N1O18P4 | 1 | 1 | elytes | 128 | -118,968.522478 | 22.410298 |
807 | C33F3H69N1O18P4 | 1 | 1 | elytes | 128 | -118,976.897268 | 14.035508 |
808 | C33F3H69N1O18P4 | 1 | 1 | elytes | 128 | -118,990.656101 | 0.276675 |
809 | C41Ge1H37N7O1Os1 | 2 | 1 | metal_complexes | 88 | -114,566.60782 | -1.815794 |
810 | C41Ge1H37N7O1Os1 | 2 | 5 | metal_complexes | 88 | -114,564.674675 | 0.117351 |
811 | B1Br3C29Cl1F3H38I3N2Na1O14P1S1 | -1 | 1 | elytes | 97 | -342,648.499506 | 0.714812 |
812 | B1Br3C29Cl1F3H38I3N2Na1O14P1S1 | -1 | 1 | elytes | 97 | -342,645.398289 | 3.816029 |
813 | B1Br3C29Cl1F3H38I3N2Na1O14P1S1 | -1 | 1 | elytes | 97 | -342,647.436354 | 1.777964 |
814 | B1Br3C29Cl1F3H38I3N2Na1O14P1S1 | -1 | 1 | elytes | 97 | -342,641.358506 | 7.855812 |
815 | B1Br3C29Cl1F3H38I3N2Na1O14P1S1 | -1 | 1 | elytes | 97 | -342,635.743475 | 13.470843 |
816 | B1Br3C29Cl1F3H38I3N2Na1O14P1S1 | -1 | 1 | elytes | 97 | -342,649.60563 | -0.391312 |
817 | C13Cu1F9H18N2O3S1 | 2 | 3 | elytes | 47 | -102,804.545801 | 14.329456 |
818 | C13Cu1F9H18N2O3S1 | 2 | 3 | elytes | 47 | -102,804.342474 | 14.532783 |
819 | C13Cu1F9H18N2O3S1 | 2 | 3 | elytes | 47 | -102,802.950654 | 15.924603 |
820 | C13Cu1F9H18N2O3S1 | 2 | 3 | elytes | 47 | -102,803.824175 | 15.051082 |
821 | C13Cu1F9H18N2O3S1 | 2 | 3 | elytes | 47 | -102,799.534253 | 19.341004 |
822 | C13Cu1F9H18N2O3S1 | 2 | 3 | elytes | 47 | -102,792.971092 | 25.904165 |
823 | C73F21H75N4O4P1S1 | 1 | 1 | elytes | 179 | -168,241.275122 | 11.52742 |
824 | C73F21H75N4O4P1S1 | 1 | 1 | elytes | 179 | -168,251.282896 | 1.519646 |
825 | C73F21H75N4O4P1S1 | 1 | 1 | elytes | 179 | -168,252.485177 | 0.317365 |
826 | C73F21H75N4O4P1S1 | 1 | 1 | elytes | 179 | -168,251.544316 | 1.258226 |
827 | C73F21H75N4O4P1S1 | 1 | 1 | elytes | 179 | -168,248.812564 | 3.989978 |
828 | C73F21H75N4O4P1S1 | 1 | 1 | elytes | 179 | -168,228.678271 | 24.124271 |
829 | Br1C20Cl1H40I1N6O2P2 | -1 | 1 | elytes | 73 | -143,668.402301 | -4.155756 |
830 | Br1C20Cl1H40I1N6O2P2 | -1 | 1 | elytes | 73 | -143,669.982975 | -5.736431 |
831 | Br1C20Cl1H40I1N6O2P2 | -1 | 1 | elytes | 73 | -143,663.635484 | 0.611061 |
832 | Br1C20Cl1H40I1N6O2P2 | -1 | 1 | elytes | 73 | -143,670.275104 | -6.028559 |
833 | Br1C20Cl1H40I1N6O2P2 | -1 | 1 | elytes | 73 | -143,670.423855 | -6.17731 |
834 | Br1C20Cl1H40I1N6O2P2 | -1 | 1 | elytes | 73 | -143,669.430223 | -5.183678 |
835 | Br1C14Cl1H33N5O6P1 | 1 | 1 | elytes | 61 | -126,637.000428 | 3.668981 |
836 | Br1C14Cl1H33N5O6P1 | 1 | 1 | elytes | 61 | -126,638.1432 | 2.52621 |
837 | Br1C14Cl1H33N5O6P1 | 1 | 1 | elytes | 61 | -126,638.627997 | 2.041412 |
838 | Br1C14Cl1H33N5O6P1 | 1 | 1 | elytes | 61 | -126,631.727388 | 8.942021 |
839 | Br1C14Cl1H33N5O6P1 | 1 | 1 | elytes | 61 | -126,638.887153 | 1.782257 |
840 | Br1C14Cl1H33N5O6P1 | 1 | 1 | elytes | 61 | -126,639.03037 | 1.639039 |
841 | C29Cs2H94O22 | 0 | 1 | elytes | 147 | -77,736.924057 | -15.974255 |
842 | C29Cs2H94O22 | 0 | 1 | elytes | 147 | -77,736.962023 | -16.012222 |
843 | C29Cs2H94O22 | 0 | 1 | elytes | 147 | -77,735.579238 | -14.629437 |
844 | C26F18H35N2O15S1 | 1 | 1 | elytes | 97 | -120,958.01011 | 11.445545 |
845 | C26F18H35N2O15S1 | 1 | 1 | elytes | 97 | -120,964.294895 | 5.160759 |
846 | C26F18H35N2O15S1 | 1 | 1 | elytes | 97 | -120,961.000139 | 8.455515 |
847 | C26F18H35N2O15S1 | 1 | 1 | elytes | 97 | -120,962.813785 | 6.641869 |
848 | C26F18H35N2O15S1 | 1 | 1 | elytes | 97 | -120,964.85732 | 4.598334 |
849 | C26F18H35N2O15S1 | 1 | 1 | elytes | 97 | -120,963.832762 | 5.622893 |
850 | C77F3H109N21O24 | -3 | 1 | biomolecules | 234 | -170,215.877514 | -16.474752 |
851 | C77F3H109N21O24 | -3 | 1 | biomolecules | 234 | -170,211.228881 | -11.826119 |
852 | C77F3H109N21O24 | -3 | 1 | biomolecules | 234 | -170,217.639265 | -18.236503 |
853 | C77F3H109N21O24 | -3 | 1 | biomolecules | 234 | -170,212.156459 | -12.753696 |
854 | C13F1H22N1O9S1 | 0 | 1 | elytes | 47 | -47,305.742627 | 1.181172 |
855 | C13F1H22N1O9S1 | 0 | 1 | elytes | 47 | -47,298.502555 | 8.421245 |
856 | C13F1H22N1O9S1 | 0 | 1 | elytes | 47 | -47,305.460802 | 1.462998 |
857 | C13F1H22N1O9S1 | 0 | 1 | elytes | 47 | -47,302.315975 | 4.607825 |
858 | C13F1H22N1O9S1 | 0 | 1 | elytes | 47 | -47,304.994299 | 1.9295 |
859 | C13F1H22N1O9S1 | 0 | 1 | elytes | 47 | -47,305.870213 | 1.053586 |
860 | C36F13H58N11O3P1S3 | -1 | 1 | elytes | 125 | -137,918.31526 | 4.14714 |
861 | C36F13H58N11O3P1S3 | -1 | 1 | elytes | 125 | -137,904.113696 | 18.348703 |
862 | C36F13H58N11O3P1S3 | -1 | 1 | elytes | 125 | -137,923.635016 | -1.172616 |
863 | C36F13H58N11O3P1S3 | -1 | 1 | elytes | 125 | -137,922.748558 | -0.286159 |
864 | C36F13H58N11O3P1S3 | -1 | 1 | elytes | 125 | -137,924.43447 | -1.97207 |
865 | C36F13H58N11O3P1S3 | -1 | 1 | elytes | 125 | -137,924.161279 | -1.698879 |
866 | C27H48N8O11P1 | 1 | 1 | biomolecules | 95 | -72,513.389686 | -4.576636 |
867 | C27H48N8O11P1 | 1 | 1 | biomolecules | 95 | -72,511.789357 | -2.976307 |
868 | C27H48N8O11P1 | -1 | 1 | biomolecules | 95 | -72,520.412718 | -11.599668 |
869 | C68H116N22O33P1 | -1 | 1 | biomolecules | 240 | -182,051.890011 | -16.89888 |
870 | C68H116N22O33P1 | -1 | 1 | biomolecules | 240 | -182,059.333781 | -24.34265 |
871 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,790.171986 | 5.014867 |
872 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,790.030121 | 5.156732 |
873 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,789.861141 | 5.325713 |
874 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,789.996854 | 5.189999 |
875 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,789.950355 | 5.236498 |
876 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,790.262263 | 4.92459 |
877 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,789.744118 | 5.442735 |
878 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,790.285608 | 4.901245 |
879 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,789.931327 | 5.255526 |
880 | C49H54N6O7S1 | 0 | 1 | biomolecules | 117 | -85,798.077367 | -2.890514 |
881 | C49H54N6O7S1 | 0 | 1 | reactivity | 117 | -85,788.675997 | 6.510856 |
882 | C58Cl1H96N14O12S1 | 1 | 1 | biomolecules | 182 | -130,488.94271 | -4.059673 |
883 | C58Cl1H96N14O12S1 | 1 | 1 | biomolecules | 182 | -130,495.250894 | -10.367857 |
884 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,850.295513 | -0.263569 |
885 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,850.205884 | -0.17394 |
886 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,850.376213 | -0.344268 |
887 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,849.852107 | 0.179837 |
888 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,850.300417 | -0.268473 |
889 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,849.150336 | 0.881609 |
890 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,850.415366 | -0.383422 |
891 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,848.636991 | 1.394953 |
892 | C18H20Mn1N5O2 | 1 | 2 | metal_complexes | 46 | -61,850.046251 | -0.014307 |
893 | C36H47N2O4 | -1 | 1 | elytes | 89 | -49,258.716328 | 1.704549 |
894 | C36H47N2O4 | -1 | 1 | elytes | 89 | -49,230.753803 | 29.667074 |
895 | C36H47N2O4 | -1 | 1 | elytes | 89 | -49,248.208604 | 12.212273 |
896 | C36H47N2O4 | -1 | 1 | elytes | 89 | -49,262.585752 | -2.164874 |
897 | C36H47N2O4 | -1 | 1 | elytes | 89 | -49,263.169753 | -2.748875 |
898 | C25H84I2N2O17P2Sb1 | -1 | 1 | elytes | 133 | -106,387.345517 | -5.366289 |
899 | C25H84I2N2O17P2Sb1 | -1 | 1 | elytes | 133 | -106,381.24045 | 0.738778 |
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