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 |
|---|---|---|---|---|---|---|---|
26,879 | C23Cl2H25N5O4 | 0 | 1 | spice | 59 | -64,942.929093 | -1.185115 |
26,880 | C19H16K2N2O6 | 0 | 1 | orbnet_denali | 45 | -67,879.731619 | -5.617652 |
26,881 | C1F5H4O4P1S1 | 0 | 1 | orbnet_denali | 16 | -43,004.169119 | -0.366513 |
26,882 | C14H27N7O3S1 | 0 | 1 | spice | 52 | -42,366.773697 | -4.142143 |
26,883 | C6H17N3S2 | 0 | 1 | ani2x | 28 | -32,636.064728 | -0.488833 |
26,884 | C15H25N4O13P1 | 0 | 1 | spice | 58 | -57,831.871194 | -2.564466 |
26,885 | C25H18N2S1 | 0 | 1 | orbnet_denali | 46 | -40,032.030839 | 0.306218 |
26,886 | C23Cl1H30I1N2 | 0 | 1 | orbnet_denali | 57 | -47,942.219704 | -5.925604 |
26,887 | C13Cl3H20N1O2 | 0 | 1 | orbnet_denali | 39 | -56,958.253272 | -2.898492 |
26,888 | C21Ca1H20O10 | 0 | 1 | orbnet_denali | 52 | -61,011.745218 | 0.752272 |
26,889 | C19Cl3H16N3O3S1 | 0 | 1 | geom_orca6 | 45 | -78,957.464955 | 20.477887 |
26,890 | C13Cl3H9N2O3 | 0 | 1 | geom_orca6 | 30 | -60,305.295595 | 12.535979 |
26,891 | C17H28N2O8P2S1 | 0 | 1 | spice | 58 | -66,862.690135 | -5.691312 |
26,892 | C21H13I2N1O6S1 | 0 | 1 | orbnet_denali | 44 | -62,794.110032 | 4.255526 |
26,893 | C30H31N1O4S2 | 0 | 1 | orbnet_denali | 68 | -62,963.824098 | -2.552032 |
26,894 | C13H7N3O2S2 | 0 | 1 | geom_orca6 | 27 | -43,814.758405 | 16.741917 |
26,895 | C23Cl1H35N2O5S1 | 0 | 1 | orbnet_denali | 67 | -60,985.289093 | 5.278465 |
26,896 | C24F1H30Na1O6S1 | 0 | 1 | orbnet_denali | 63 | -55,628.032951 | -5.517549 |
26,897 | C3Cl2F1H6N3S1 | 0 | 1 | ani2x | 16 | -46,272.643384 | 2.766219 |
26,898 | C15H21N9O2S1 | 0 | 1 | spice | 48 | -44,239.509101 | -2.454357 |
26,899 | C10Cl3H3N2O4S1 | 0 | 1 | orbnet_denali | 23 | -69,983.996722 | 9.163656 |
26,900 | C18H34N4O4S4 | 0 | 1 | geom_orca6 | 64 | -76,710.089421 | -5.799244 |
26,901 | C2Cl2F1H4N1O1S1 | 0 | 1 | ani2x | 12 | -44,271.402687 | 1.807381 |
26,902 | C15Cl2H10N2O2S2 | 0 | 1 | geom_orca6 | 33 | -69,493.094602 | 14.806385 |
26,903 | Br2C2Cl2H6I2N2O8P2Si1 | 0 | 1 | orbnet_denali | 27 | -229,318.947997 | 2.714366 |
26,904 | C24Cl1H29I1N3O6 | 0 | 1 | spice | 64 | -62,738.583151 | -4.183096 |
26,905 | Br2C17H19N3O3S1 | 0 | 1 | orbnet_denali | 45 | -179,460.859557 | 8.374337 |
26,906 | C26F7H17N2O7S2 | 0 | 1 | orbnet_denali | 61 | -85,241.05475 | 3.02987 |
26,907 | Br1C24H22N3O5 | 0 | 1 | orbnet_denali | 55 | -109,992.372035 | 3.235072 |
26,908 | C20Cl2F3H20N3O3S1 | 0 | 1 | orbnet_denali | 52 | -75,709.566337 | -0.827488 |
26,909 | C21Cl1F4H12N5O3S2 | 0 | 1 | orbnet_denali | 48 | -80,625.879713 | 3.046448 |
26,910 | C1Cl1H7N4O5S2Si1 | 0 | 1 | orbnet_denali | 21 | -59,414.893303 | 7.390468 |
26,911 | C11H23N5O7S1 | 0 | 1 | spice | 47 | -44,399.753402 | -2.346223 |
26,912 | C7Cl1F1H8O2S3 | 0 | 1 | ani2x | 22 | -59,211.939218 | 15.825585 |
26,913 | C20H16N1O2P1 | 0 | 1 | geom_orca6 | 40 | -35,859.260642 | 15.617293 |
26,914 | C14F3H12N1O3S1 | 0 | 1 | orbnet_denali | 34 | -41,333.683916 | -1.122194 |
26,915 | C11H8N2O2S2 | 0 | 1 | geom_orca6 | 25 | -40,283.499742 | -0.775354 |
26,916 | C23H33N3O9 | 0 | 1 | spice | 68 | -47,285.824545 | -2.977057 |
26,917 | C18F2H14N4O2 | 0 | 1 | orbnet_denali | 40 | -34,383.044708 | 1.380569 |
26,918 | C4Cl1F2H2N1O1S1 | 0 | 1 | ani2x | 12 | -36,508.160176 | 2.48911 |
26,919 | C22F1H17O3 | 0 | 1 | geom_orca6 | 43 | -31,949.829831 | -0.109426 |
26,920 | C11F1H22N2O7P1 | 0 | 1 | spice | 44 | -41,085.741446 | -2.996479 |
26,921 | C21H39N5O2 | 0 | 1 | orbnet_denali | 67 | -33,952.383999 | -1.434198 |
26,922 | C20H28N6O7S1 | 0 | 1 | spice | 62 | -55,304.292711 | -2.130436 |
26,923 | C12H23N5O3 | 0 | 1 | spice | 43 | -26,410.220583 | -1.549085 |
26,924 | C10H16K1N1O3 | 0 | 1 | orbnet_denali | 31 | -34,589.198475 | -5.783226 |
26,925 | C2Cl2H4N2O1S1 | 0 | 1 | ani2x | 12 | -43,043.135382 | 3.15079 |
26,926 | C25Cl1F1H26N2O4S1 | 0 | 1 | orbnet_denali | 60 | -63,592.920214 | -2.178148 |
26,927 | C23Cl1F6H20N5O5 | 0 | 1 | orbnet_denali | 60 | -70,693.585239 | -2.175947 |
26,928 | C3Cl1H7N2O2S1 | 0 | 1 | ani2x | 16 | -33,656.170174 | 0.656379 |
26,929 | C21Cl1H39N2O4S1 | 0 | 1 | orbnet_denali | 68 | -56,933.745947 | -1.36688 |
26,930 | C19H20N3Na1O6S2 | 0 | 1 | orbnet_denali | 51 | -62,865.56023 | 0.235825 |
26,931 | C14H23N3O7S1 | 0 | 1 | spice | 48 | -44,528.367668 | -0.309542 |
26,932 | C11H16N3O6P1 | 0 | 1 | orbnet_denali | 37 | -37,709.504188 | 2.735647 |
26,933 | C8H9Na1O5S1 | 0 | 1 | orbnet_denali | 24 | -33,931.533083 | -4.145244 |
26,934 | C22F2H27N3O6 | 0 | 1 | spice | 60 | -45,443.325331 | -2.032504 |
26,935 | C14H29N4O11P1 | 0 | 1 | spice | 59 | -52,764.882127 | -4.349024 |
26,936 | C25H18N2S1 | 0 | 1 | orbnet_denali | 46 | -40,031.227099 | 1.109958 |
26,937 | C14Cl1H22N3O4S1 | 0 | 1 | spice | 45 | -50,893.12213 | -1.994409 |
26,938 | C11H17N7O2 | 0 | 1 | geom_orca6 | 37 | -26,189.482774 | 19.284228 |
26,939 | C4Cl2H4O1S2 | 0 | 1 | ani2x | 13 | -52,963.381994 | 11.294897 |
26,940 | Br1C16F3H11N1O2 | 0 | 1 | geom_orca6 | 34 | -100,536.856041 | 13.692893 |
26,941 | C24H36Mg1N3O9P1 | 0 | 1 | orbnet_denali | 74 | -63,108.923066 | -9.25297 |
26,942 | C7Cl2F2H10 | 0 | 1 | ani2x | 21 | -37,899.507028 | -0.374181 |
26,943 | C23F3H12N3O2 | 0 | 1 | orbnet_denali | 43 | -40,761.604637 | 3.619666 |
26,944 | C5Cl2F1H4N3S1 | 0 | 1 | ani2x | 16 | -48,314.859078 | 2.934125 |
26,945 | C22H22N8 | 0 | 1 | orbnet_denali | 52 | -35,087.200952 | 5.150878 |
26,946 | C15Ca1H6O8 | 0 | 1 | orbnet_denali | 30 | -50,415.250683 | 55.157189 |
26,947 | C21H30N6O4S3 | 0 | 1 | spice | 64 | -71,899.985339 | -2.154837 |
26,948 | C28F2H26N2O4S1 | 0 | 1 | spice | 63 | -56,899.521605 | -2.232391 |
26,949 | C21F6H19N3O5S3 | 0 | 1 | orbnet_denali | 57 | -85,602.193757 | 0.497497 |
26,950 | C21F3H21N4O1S1 | 0 | 1 | geom_orca6 | 51 | -49,096.97315 | 15.246782 |
26,951 | C28Ca1H20N2O8 | 0 | 1 | orbnet_denali | 59 | -67,160.16748 | -2.180458 |
26,952 | C8Cl1H9S2 | 0 | 1 | ani2x | 20 | -42,626.501774 | 6.65316 |
26,953 | C14H10N2O2S3 | 0 | 1 | orbnet_denali | 31 | -54,260.30969 | 0.753929 |
26,954 | C16H25N7O6S3 | 0 | 1 | orbnet_denali | 57 | -72,216.001104 | 2.068212 |
26,955 | C9Cl1H16N5 | 0 | 1 | geom_orca6 | 31 | -29,567.384284 | -2.96698 |
26,956 | C14Cl2F3H10N1O2 | 0 | 1 | geom_orca6 | 32 | -53,464.23008 | -1.687897 |
26,957 | C5H9Mg2N1O7P2 | 0 | 1 | orbnet_denali | 26 | -50,632.201021 | -14.485013 |
26,958 | C26Cl1H40N3O1 | 0 | 1 | orbnet_denali | 71 | -46,649.201053 | -2.760982 |
26,959 | C8Cl1H13N2S1 | 0 | 1 | ani2x | 25 | -34,843.179647 | -0.199574 |
26,960 | C16H24N8O3 | 0 | 1 | spice | 51 | -35,046.638557 | -2.078769 |
26,961 | C12F6H20N2O4 | 0 | 1 | spice | 44 | -40,244.975864 | -3.66727 |
26,962 | C24H25N3O4S4 | 0 | 1 | orbnet_denali | 60 | -81,295.516089 | -2.411531 |
26,963 | Br1C25F6H26N4O2P1 | 0 | 1 | orbnet_denali | 65 | -132,044.251973 | -6.224236 |
26,964 | Br4C16H17N3O3 | 0 | 1 | spice | 43 | -307,651.32357 | -1.532901 |
26,965 | Br1C13H10N1O5 | 0 | 1 | geom_orca6 | 30 | -95,399.872806 | 14.426925 |
26,966 | Br1C21H20N3O1 | 0 | 1 | orbnet_denali | 46 | -98,661.240461 | -0.064879 |
26,967 | C25Cl2F2H21Li1O5 | 0 | 1 | orbnet_denali | 56 | -67,189.565021 | -5.67139 |
26,968 | C30H27N3O7 | 0 | 1 | spice | 67 | -50,351.698469 | -0.034291 |
26,969 | C1H7N2O10P1S3 | 0 | 1 | orbnet_denali | 24 | -66,394.899423 | 7.240053 |
26,970 | C26F3H26N3O1S1 | 0 | 1 | orbnet_denali | 60 | -52,885.948898 | 1.530175 |
26,971 | C14Cl1F3H8N4 | 0 | 1 | geom_orca6 | 30 | -41,270.180459 | 13.891987 |
26,972 | C21F2H19N3O4S2 | 0 | 1 | orbnet_denali | 51 | -61,847.654386 | 3.007528 |
26,973 | C23F1H36N5O5S1 | 0 | 1 | orbnet_denali | 71 | -55,674.248699 | -1.392607 |
26,974 | C14H13N1O3S3 | 0 | 1 | geom_orca6 | 34 | -54,850.727712 | 15.580722 |
26,975 | C28Cl1H27N2 | 0 | 1 | orbnet_denali | 58 | -44,978.150914 | -3.188985 |
26,976 | B1C28H28N1O3 | 0 | 1 | orbnet_denali | 61 | -37,800.638165 | -0.560498 |
26,977 | C19F1H29N4O2S1 | 0 | 1 | spice | 56 | -43,782.629609 | -3.900416 |
26,978 | C16Cl1H26N5O3 | 0 | 1 | spice | 51 | -43,129.985064 | -2.453493 |
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