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 |
|---|---|---|---|---|---|---|---|
26,979 | C25Cl2F3H25N2S1 | 0 | 1 | orbnet_denali | 58 | -73,344.04854 | -3.297483 |
26,980 | C24H38N4O7 | 0 | 1 | orbnet_denali | 73 | -45,792.079496 | 2.714387 |
26,981 | C23F1H36N5O5S1 | 0 | 1 | orbnet_denali | 71 | -55,676.522685 | -3.666594 |
26,982 | C26F1H27N10O1 | 0 | 1 | orbnet_denali | 65 | -47,061.536604 | 5.264562 |
26,983 | C6H16N4S3 | 0 | 1 | ani2x | 29 | -44,946.416361 | -1.488604 |
26,984 | C2H9N2O6P1 | 0 | 1 | orbnet_denali | 20 | -26,772.628039 | 2.912614 |
26,985 | C20H19N1Na4O7P2S1 | 0 | 1 | orbnet_denali | 54 | -83,951.719928 | -14.426416 |
26,986 | C5H14N4O4S1 | 0 | 1 | spice | 28 | -30,386.801593 | 10.206915 |
26,987 | C24Cl1F3H23N3O4S1 | 0 | 1 | orbnet_denali | 59 | -69,428.779552 | 1.991207 |
26,988 | C28H33N3O1S1 | 0 | 1 | orbnet_denali | 66 | -46,920.055463 | 1.523038 |
26,989 | Br1C1Cl1H8N2O9P2S1Si1 | 0 | 1 | orbnet_denali | 26 | -142,433.607425 | 2.444527 |
26,990 | B1C23H32N3O3 | 0 | 1 | orbnet_denali | 62 | -35,656.988386 | 1.998818 |
26,991 | C19F3H14N5O2S2 | 0 | 1 | orbnet_denali | 45 | -61,299.668683 | -0.507856 |
26,992 | C13H29N4O11P1 | 0 | 1 | spice | 58 | -51,726.915165 | -3.545906 |
26,993 | C29H31N5O2S3 | 0 | 1 | orbnet_denali | 70 | -74,626.074048 | -0.879001 |
26,994 | C8H7I1O2 | 0 | 1 | orbnet_denali | 18 | -20,602.719958 | 1.128304 |
26,995 | Br1C11Cl1H10N2O1S1 | 0 | 1 | geom_orca6 | 27 | -109,989.519735 | 7.068876 |
26,996 | C21Cl1H23N6O6 | 0 | 1 | spice | 57 | -55,899.93701 | -0.835129 |
26,997 | C1H13N1O9P2Si3 | 0 | 1 | orbnet_denali | 29 | -63,381.035146 | 6.567942 |
26,998 | C18F1H22N7O3 | 0 | 1 | spice | 51 | -38,315.536005 | -1.66872 |
26,999 | Br1C1F1N1O2P1S1 | 0 | 1 | orbnet_denali | 8 | -99,504.328798 | 3.415384 |
27,000 | C28Cl2H26N6O1 | 0 | 1 | orbnet_denali | 63 | -65,490.340156 | 0.368441 |
27,001 | C8Cl1H7S1 | 0 | 1 | ani2x | 17 | -31,760.196887 | 6.110345 |
27,002 | Br1C14Cl2H21N2O2 | 0 | 1 | orbnet_denali | 42 | -117,017.444722 | 1.461825 |
27,003 | C20Cl2F3H20N3O3S1 | 0 | 1 | orbnet_denali | 52 | -75,707.535677 | 1.203172 |
27,004 | C12F3H12N3O2 | 0 | 1 | geom_orca6 | 32 | -29,341.589259 | 14.832767 |
27,005 | C17F4H10N6 | 0 | 1 | geom_orca6 | 37 | -37,600.729025 | 2.675237 |
27,006 | Br2C1Cl2H2N1O6P1 | 0 | 1 | orbnet_denali | 15 | -189,258.264181 | 7.033493 |
27,007 | C17H31N9O5 | 0 | 1 | spice | 62 | -41,782.606064 | -3.159886 |
27,008 | C31F1H29N4O2 | 0 | 1 | orbnet_denali | 67 | -45,391.532215 | -1.740515 |
27,009 | C5F1H13O2S1 | 0 | 1 | ani2x | 22 | -23,041.262688 | -0.061155 |
27,010 | C11Cl1H11N4O1S2 | 0 | 1 | geom_orca6 | 30 | -53,778.181491 | 7.839201 |
27,011 | Br1C18H12N1O2 | 0 | 1 | geom_orca6 | 34 | -94,488.119333 | 0.696769 |
27,012 | Br2C2Cl1H1N3O5P1 | 0 | 1 | orbnet_denali | 15 | -178,683.703241 | 13.589269 |
27,013 | B1Br1C2H10O9P2Si1 | 0 | 1 | orbnet_denali | 26 | -117,831.638162 | 14.094577 |
27,014 | Br1C16H10N3O1S3 | 0 | 1 | orbnet_denali | 34 | -125,818.605653 | 1.741125 |
27,015 | C13F1H13N2S1 | 0 | 1 | geom_orca6 | 30 | -30,212.6671 | 11.187807 |
27,016 | C4Cl3H4N1O1S1 | 0 | 1 | ani2x | 14 | -56,152.019854 | 0.462283 |
27,017 | C19Cl2H13N3O4S2 | 0 | 1 | orbnet_denali | 43 | -79,286.191148 | 4.199587 |
27,018 | C17Cl1F1H13N3O1S2 | 0 | 1 | geom_orca6 | 38 | -61,256.611504 | 11.26023 |
27,019 | C12H8K3N1O10S3 | 0 | 1 | orbnet_denali | 37 | -116,021.496896 | -7.462811 |
27,020 | C26Cl1H16Li2N1O7 | 0 | 1 | orbnet_denali | 53 | -55,979.683298 | -8.170494 |
27,021 | C19F3H14N5O2S2 | 0 | 1 | orbnet_denali | 45 | -61,296.961179 | 2.199647 |
27,022 | C24Cl1F1H24N2O6 | 0 | 1 | spice | 58 | -55,782.848666 | -0.620189 |
27,023 | C7Cl1F3H8 | 0 | 1 | ani2x | 19 | -28,053.385278 | 8.8591 |
27,024 | B1Br2C3Cl1F1H8N2O9P1Si1 | 0 | 1 | orbnet_denali | 29 | -197,818.989125 | 4.590736 |
27,025 | C6F3H9O1 | 0 | 1 | ani2x | 19 | -16,566.953433 | -0.440447 |
27,026 | C3Cl1H10N3S1 | 0 | 1 | ani2x | 18 | -31,099.934943 | -0.269924 |
27,027 | C31H32N4O4S1 | 0 | 1 | orbnet_denali | 72 | -57,646.987807 | 3.777404 |
27,028 | Br1C23H25N6O3 | 0 | 1 | spice | 58 | -109,383.940313 | -1.818001 |
27,029 | C23F2H26N10 | 0 | 1 | orbnet_denali | 61 | -44,609.002873 | -0.07007 |
27,030 | C13H27N3O14P2 | 0 | 1 | spice | 59 | -65,638.303876 | -3.921929 |
27,031 | C19F3H17N2O6 | 0 | 1 | geom_orca6 | 47 | -43,394.639775 | 2.364987 |
27,032 | C20H18N1O6P1 | 0 | 1 | orbnet_denali | 46 | -44,091.637396 | 6.180534 |
27,033 | C11H60N2O28S1 | 0 | 1 | spice | 102 | -83,520.600544 | -0.760123 |
27,034 | B1F2H1N2O2 | 0 | 1 | orbnet_denali | 8 | -13,199.189994 | 6.414583 |
27,035 | C24F1H22N3O10 | 0 | 1 | orbnet_denali | 60 | -52,905.092122 | 4.319899 |
27,036 | C35H30N4O1 | 0 | 1 | orbnet_denali | 70 | -44,787.233773 | 2.09218 |
27,037 | C27Cl1H31N2O5 | 0 | 1 | orbnet_denali | 66 | -54,242.082544 | -1.651399 |
27,038 | C28Cl1F7H15N5O2 | 0 | 1 | orbnet_denali | 58 | -72,368.382929 | 3.08262 |
27,039 | C18H20K1N3O5S1 | 0 | 1 | orbnet_denali | 48 | -60,856.782249 | -0.925929 |
27,040 | C16Cl2F3H15N2O5 | 0 | 1 | spice | 43 | -63,251.722388 | -1.32508 |
27,041 | C17H58N4O22S2 | 0 | 1 | spice | 103 | -91,242.330705 | -2.200976 |
27,042 | C15Cl1H18N3O5S2 | 0 | 1 | geom_orca6 | 44 | -64,746.151921 | 0.904063 |
27,043 | C19H30N6O2S1 | 0 | 1 | spice | 58 | -44,060.541799 | -2.344167 |
27,044 | Br2C19H18N4O2 | 0 | 1 | geom_orca6 | 45 | -170,137.368063 | -2.010826 |
27,045 | C24Cl1H23N6O1S1 | 0 | 1 | geom_orca6 | 56 | -59,608.741141 | -1.989002 |
27,046 | C6H11N3O2S2 | 0 | 1 | ani2x | 24 | -36,634.654626 | 0.586965 |
27,047 | C20F6H16N2O1 | 0 | 1 | orbnet_denali | 45 | -42,330.160396 | 1.323841 |
27,048 | C24Cl2H28N5O3P1 | 0 | 1 | orbnet_denali | 63 | -73,266.48156 | 2.723546 |
27,049 | C5Cl3F1H10 | 0 | 1 | ani2x | 19 | -45,619.68669 | 10.062853 |
27,050 | C24F3H23N4O1 | 0 | 1 | orbnet_denali | 55 | -41,418.327888 | 2.424046 |
27,051 | C13H20N6O3S2 | 0 | 1 | spice | 44 | -50,561.176918 | -3.030185 |
27,052 | C12Cl1H6N1O3 | 0 | 1 | geom_orca6 | 23 | -32,686.249295 | 11.504877 |
27,053 | C16H24N8O3 | 0 | 1 | spice | 51 | -35,045.004496 | -0.444707 |
27,054 | Br1C15H11N6S1 | 0 | 1 | geom_orca6 | 34 | -105,541.34106 | 11.518584 |
27,055 | C21F2H26N2O1S1 | 0 | 1 | geom_orca6 | 53 | -43,496.500305 | -2.604926 |
27,056 | C6Cl2F1H8N1O1 | 0 | 1 | ani2x | 19 | -37,649.542493 | 1.307506 |
27,057 | C23Cl1H18N3O3S1 | 0 | 1 | geom_orca6 | 49 | -58,090.244619 | 23.720543 |
27,058 | C10H18N6O5 | 0 | 1 | spice | 39 | -29,843.112508 | -2.710666 |
27,059 | C4Cl2F1H8N3S3 | 0 | 1 | ani2x | 21 | -69,014.996921 | -0.67216 |
27,060 | C29H30I1N3O1S1 | 0 | 1 | orbnet_denali | 65 | -56,012.153699 | -2.092225 |
27,061 | C27Cl1H27O7 | 0 | 1 | orbnet_denali | 62 | -55,292.510857 | -1.310513 |
27,062 | C6Cl1H11O3S1 | 0 | 1 | ani2x | 22 | -35,897.971661 | 1.142989 |
27,063 | C13Cl1F2H10N1 | 0 | 1 | geom_orca6 | 27 | -33,090.881775 | -0.634146 |
27,064 | C29H18N4O6 | 0 | 1 | geom_orca6 | 57 | -48,580.733035 | 32.690226 |
27,065 | Br1C18F1H17N5O1 | 0 | 1 | geom_orca6 | 43 | -101,200.490843 | -0.538151 |
27,066 | C26Cl2H27N5O3 | 0 | 1 | spice | 63 | -66,039.93531 | -2.504693 |
27,067 | C17Cl2H18N2O2S1 | 0 | 1 | orbnet_denali | 42 | -60,874.919244 | 0.182159 |
27,068 | C3Cl1F3H3I3N1O6P1S2 | 0 | 1 | orbnet_denali | 23 | -92,863.532415 | 4.753667 |
27,069 | C30H20I1N1O9 | 0 | 1 | orbnet_denali | 61 | -59,452.716599 | 1.035909 |
27,070 | C4Cl1H12O7P1S1 | 0 | 1 | orbnet_denali | 26 | -51,319.165438 | 2.719609 |
27,071 | C18F1H22N5O6S1 | 0 | 1 | spice | 53 | -52,313.457737 | -2.280488 |
27,072 | C24F2H23N5O1S2 | 0 | 1 | orbnet_denali | 57 | -61,865.095798 | -1.460531 |
27,073 | C19Cl1H42O1P1 | 0 | 1 | orbnet_denali | 64 | -44,243.637329 | -6.530816 |
27,074 | C26Cl1H38N1O3 | 0 | 1 | orbnet_denali | 69 | -47,732.080525 | -2.927167 |
27,075 | C27Cl2H31N5O4S1 | 0 | 1 | orbnet_denali | 70 | -80,018.483655 | 2.65157 |
27,076 | C24Cl1F5H15N3O2 | 0 | 1 | geom_orca6 | 50 | -59,786.158454 | 21.122765 |
27,077 | C16Cl1F1H11N3O2 | 0 | 1 | geom_orca6 | 34 | -40,559.640094 | 17.065458 |
27,078 | C7Cl1F1H11N3O2 | 0 | 1 | ani2x | 25 | -31,240.849452 | 1.38151 |
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