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 |
|---|---|---|---|---|---|---|---|
27,079 | C28H31Li1O9 | 0 | 1 | orbnet_denali | 69 | -48,172.111561 | -5.275573 |
27,080 | C26Cl1H19N4O2S2 | 0 | 1 | orbnet_denali | 54 | -71,518.678622 | 0.325042 |
27,081 | C21Cl1H12N3O5 | 0 | 1 | geom_orca6 | 42 | -49,185.725866 | 18.673691 |
27,082 | C14Cl2H11N3 | 0 | 1 | geom_orca6 | 30 | -44,201.954332 | 9.869961 |
27,083 | C25Cl1F3H34N2O3 | 0 | 1 | orbnet_denali | 68 | -56,274.392392 | -3.838198 |
27,084 | C23H26I4N2O6 | 0 | 1 | spice | 61 | -71,940.828406 | -6.511408 |
27,085 | C24F1H27N6O6 | 0 | 1 | orbnet_denali | 64 | -49,265.873624 | 3.663577 |
27,086 | C9H11N1O6S1 | 0 | 1 | geom_orca6 | 28 | -34,107.124015 | 14.860818 |
27,087 | C27F1H28N3O7 | 0 | 1 | orbnet_denali | 66 | -49,973.670721 | -0.181843 |
27,088 | C20H27N2O8P1 | 0 | 1 | orbnet_denali | 58 | -49,826.283237 | 1.201326 |
27,089 | Br1C19H15N4O3S3 | 0 | 1 | geom_orca6 | 45 | -134,597.772823 | -0.156054 |
27,090 | B1C5H11O1S1 | 0 | 1 | orbnet_denali | 19 | -18,919.276229 | 3.493677 |
27,091 | Br1C22H59N2O24S1 | 0 | 1 | spice | 109 | -156,766.575568 | -2.616663 |
27,092 | C10Cl3H3N2O4S1 | 0 | 1 | orbnet_denali | 23 | -69,985.486267 | 7.67411 |
27,093 | C3Cl2F2H6I2N1O6P1S1Si1 | 0 | 1 | orbnet_denali | 25 | -91,663.254046 | 4.547453 |
27,094 | Br1C24F3H20N2O5 | 0 | 1 | geom_orca6 | 55 | -116,602.48117 | 22.794121 |
27,095 | C6Cl1F3H9N1 | 0 | 1 | ani2x | 20 | -28,531.055679 | 0.41719 |
27,096 | C5F1H8N1O2S2 | 0 | 1 | ani2x | 19 | -35,284.920651 | 1.744572 |
27,097 | Br1C18H12N3O4 | 0 | 1 | orbnet_denali | 38 | -101,560.809181 | 4.345458 |
27,098 | C18F1H28N5O6 | 0 | 1 | spice | 58 | -41,575.302052 | -3.196159 |
27,099 | C24H39N1O3S1 | 0 | 1 | orbnet_denali | 68 | -43,987.356804 | -3.944045 |
27,100 | C5Cl2H13N1 | 0 | 1 | ani2x | 21 | -31,930.299826 | -1.846619 |
27,101 | C22F3H27N2O2S2 | 0 | 1 | orbnet_denali | 58 | -60,147.832236 | -0.804192 |
27,102 | C2H9N1O4S1Si3 | 0 | 1 | orbnet_denali | 20 | -46,367.710791 | 9.066432 |
27,103 | B1C2H4I1O1S1 | 0 | 1 | orbnet_denali | 10 | -23,795.315844 | 3.393489 |
27,104 | Br3C13H18N1O3 | 0 | 1 | orbnet_denali | 38 | -231,530.588053 | 0.558387 |
27,105 | C16H26O8P2 | 0 | 1 | orbnet_denali | 52 | -51,974.08907 | -1.942372 |
27,106 | Br1C22F1H17N5O5S1 | 0 | 1 | orbnet_denali | 52 | -124,372.017047 | 2.490542 |
27,107 | C28H38N2O4S1 | 0 | 1 | orbnet_denali | 73 | -51,657.352388 | -3.087031 |
27,108 | C18H19Li1N2O6S1 | 0 | 1 | orbnet_denali | 47 | -45,231.002331 | 45.027971 |
27,109 | C21Ca1H14N2O6 | 0 | 1 | orbnet_denali | 44 | -55,700.75513 | 5.754775 |
27,110 | C26H26N2O4S3 | 0 | 1 | orbnet_denali | 61 | -71,060.316162 | -2.235779 |
27,111 | C20H26O2Si1 | 0 | 1 | orbnet_denali | 49 | -33,134.196373 | 0.645347 |
27,112 | C4Cl2F1H8N3O1S2 | 0 | 1 | ani2x | 21 | -60,226.716317 | 0.453807 |
27,113 | C27H28N4O8S1 | 0 | 1 | spice | 68 | -61,628.562973 | 0.654601 |
27,114 | C15F1H22N2O8P1 | 0 | 1 | spice | 49 | -47,282.57836 | -3.429042 |
27,115 | B2H6Si1 | 0 | 1 | orbnet_denali | 9 | -9,324.010372 | 9.826911 |
27,116 | C27H26O2 | 0 | 1 | orbnet_denali | 55 | -32,512.127037 | 2.067808 |
27,117 | C17H25N5O8 | 0 | 1 | spice | 55 | -41,865.748935 | -0.569247 |
27,118 | C11Cl1H14N1O3S2 | 0 | 1 | geom_orca6 | 32 | -53,448.074745 | 10.099156 |
27,119 | C24Cl1H25N3O5P1 | 0 | 1 | orbnet_denali | 59 | -61,814.040493 | -0.382714 |
27,120 | C18Cl4H18N2O3 | 0 | 1 | spice | 45 | -78,172.101166 | -2.413418 |
27,121 | C18Cl1H28N3O3 | 0 | 1 | spice | 53 | -42,256.465156 | -3.502394 |
27,122 | Br1C27H36N3O5 | 0 | 1 | orbnet_denali | 72 | -113,332.819963 | -2.112723 |
27,123 | Br1C20F3H20N4O3 | 0 | 1 | spice | 51 | -111,364.280808 | -2.318263 |
27,124 | C10Cl1H11N2O4S2 | 0 | 1 | geom_orca6 | 30 | -55,896.268041 | 14.995156 |
27,125 | Br1C17H19N4O2S2 | 0 | 1 | spice | 45 | -119,706.191189 | -1.666526 |
27,126 | C6Cl1H9N2S1 | 0 | 1 | ani2x | 19 | -32,699.802775 | 4.961439 |
27,127 | C8Cl3H6N1O4S1 | 0 | 1 | geom_orca6 | 23 | -66,475.824951 | 0.503578 |
27,128 | C4F1H9N2O1S4 | 0 | 1 | ani2x | 21 | -55,376.701158 | 1.250808 |
27,129 | C19F3H17N2O4S2 | 0 | 1 | geom_orca6 | 47 | -60,974.763598 | -3.449561 |
27,130 | C8Cl1H6N1S2 | 0 | 1 | geom_orca6 | 18 | -44,069.801282 | 5.857814 |
27,131 | C18H27N2O13P1 | 0 | 1 | spice | 61 | -57,993.969554 | -2.067791 |
27,132 | Br1C26H29N8O2 | 0 | 1 | orbnet_denali | 66 | -113,488.224869 | 2.36875 |
27,133 | Br1C19H27N4O4S1 | 0 | 1 | spice | 56 | -115,171.376054 | -4.153019 |
27,134 | C30F1H34N3O4 | 0 | 1 | orbnet_denali | 72 | -47,040.493915 | -2.92818 |
27,135 | C4Cl2F7H40I1O21 | 0 | 1 | spice | 75 | -99,960.367624 | -4.8803 |
27,136 | C25H29N2O4P1 | 0 | 1 | orbnet_denali | 61 | -46,857.412668 | -3.160711 |
27,137 | C17H21N3O9 | 0 | 1 | spice | 50 | -40,864.490501 | 3.709409 |
27,138 | C19Cl2H15N1O4S2 | 0 | 1 | orbnet_denali | 43 | -76,342.293907 | -0.799668 |
27,139 | C13F3H9N2O5 | 0 | 1 | geom_orca6 | 32 | -34,983.539136 | 14.957245 |
27,140 | C6F1H10N5S2 | 0 | 1 | ani2x | 24 | -38,214.436204 | 7.520158 |
27,141 | C24Cl1H24N3O5 | 0 | 1 | orbnet_denali | 57 | -52,509.177309 | -1.621705 |
27,142 | Br1C23Cl1H18O1S1 | 0 | 1 | orbnet_denali | 45 | -119,586.774651 | 2.715843 |
27,143 | C9Cl1H15S2 | 0 | 1 | ani2x | 27 | -43,766.157036 | -0.006001 |
27,144 | C16H54I1N1O22 | 0 | 1 | spice | 94 | -72,100.592438 | -3.347568 |
27,145 | C19F1H17O5 | 0 | 1 | orbnet_denali | 42 | -32,930.782048 | 2.944782 |
27,146 | Br1F5H2N1O3P1S1 | 0 | 1 | orbnet_denali | 14 | -111,418.379141 | 1.271008 |
27,147 | C6H12N3O3P1S3 | 0 | 1 | orbnet_denali | 28 | -58,824.421916 | -0.425557 |
27,148 | C31H35N1O4 | 0 | 1 | geom_orca6 | 71 | -42,368.908977 | 23.607875 |
27,149 | C30Cl1H32N1O4 | 0 | 1 | orbnet_denali | 68 | -53,830.765505 | -1.040055 |
27,150 | C22H33N7O4S1 | 0 | 1 | spice | 67 | -52,806.726877 | -3.20334 |
27,151 | Br1C19Cl2H50N3O21S1 | 0 | 1 | spice | 97 | -173,900.649888 | -0.180402 |
27,152 | C16F3H9N2S1 | 0 | 1 | orbnet_denali | 31 | -38,705.718627 | 0.428012 |
27,153 | C26Cl1H40N3O1 | 0 | 1 | orbnet_denali | 71 | -46,649.417467 | -2.977396 |
27,154 | C20H14O8 | 0 | 1 | orbnet_denali | 42 | -37,343.486238 | 5.39105 |
27,155 | H1N1O3S2 | 0 | 1 | orbnet_denali | 7 | -29,314.666547 | 4.779948 |
27,156 | C23F1H27N4O8 | 0 | 1 | spice | 63 | -49,346.256635 | 0.774094 |
27,157 | C15F1H14N5O1S2 | 0 | 1 | geom_orca6 | 38 | -49,651.075336 | 16.992767 |
27,158 | Br2C18H12N4 | 0 | 1 | geom_orca6 | 36 | -164,905.332754 | 1.530426 |
27,159 | C32H42N6O3 | 0 | 1 | geom_orca6 | 83 | -48,950.637698 | -4.800223 |
27,160 | C21F2H34N4O3 | 0 | 1 | spice | 64 | -39,867.575005 | -4.468359 |
27,161 | C16H11K1O3 | 0 | 1 | orbnet_denali | 31 | -39,239.616403 | -3.498599 |
27,162 | C16Ca1Cl1H23N1O5P1 | 0 | 1 | orbnet_denali | 48 | -68,893.913701 | 44.774808 |
27,163 | C15F1H13N4O2S2 | 0 | 1 | geom_orca6 | 37 | -50,208.664798 | 0.759947 |
27,164 | C20F3H22N3O5S2 | 0 | 1 | orbnet_denali | 55 | -65,624.729651 | 1.777713 |
27,165 | C11Cl2H16N2O4S1 | 0 | 1 | orbnet_denali | 36 | -58,703.647775 | 12.024436 |
27,166 | C20Cl1H16N1O5S2 | 0 | 1 | geom_orca6 | 45 | -66,920.473293 | -0.382761 |
27,167 | C14H9N3O2S3 | 0 | 1 | geom_orca6 | 31 | -55,717.846555 | 17.665311 |
27,168 | C23F1H27N4O8 | 0 | 1 | spice | 63 | -49,346.288513 | 0.742217 |
27,169 | C6Cl1F1H11N1O2S2 | 0 | 1 | ani2x | 24 | -48,888.762888 | 5.270877 |
27,170 | C4Cl1F1H6O1S3 | 0 | 1 | ani2x | 16 | -54,030.456641 | 6.123568 |
27,171 | C13Cl1H12N1O5S1 | 0 | 1 | orbnet_denali | 33 | -48,758.633586 | 2.518256 |
27,172 | C15H23N3O9S3 | 0 | 1 | orbnet_denali | 53 | -71,331.282573 | -0.755419 |
27,173 | C13Cl2F1H9N2O1 | 0 | 1 | geom_orca6 | 28 | -46,405.793588 | 11.595649 |
27,174 | Br1C12F1H9N3S1 | 0 | 1 | geom_orca6 | 27 | -100,644.575855 | 10.931487 |
27,175 | C17H31N7O3 | 0 | 1 | spice | 58 | -34,707.298081 | -4.190439 |
27,176 | C2H11N2O11P1Si2 | 0 | 1 | orbnet_denali | 29 | -52,800.14776 | 7.66942 |
27,177 | C1H1N1S3 | 0 | 1 | orbnet_denali | 6 | -35,048.394213 | -0.127192 |
27,178 | C7Cl1F2H12N1 | 0 | 1 | ani2x | 23 | -26,898.690141 | 0.518514 |
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