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 |
|---|---|---|---|---|---|---|---|
27,179 | C4F1H9N2S3 | 0 | 1 | ani2x | 19 | -42,491.693813 | 3.605561 |
27,180 | C28Cl1H29N6O4S1 | 0 | 1 | spice | 69 | -69,997.157197 | -2.670494 |
27,181 | C17H30N5O10P1 | 0 | 1 | spice | 63 | -55,334.07959 | -3.411599 |
27,182 | C15H24N4O8S1 | 0 | 1 | spice | 52 | -49,120.417573 | -1.054292 |
27,183 | C3H8N3O7P1 | 0 | 1 | orbnet_denali | 22 | -31,327.283451 | 7.618271 |
27,184 | C23F1H31N8O5S2 | 0 | 1 | orbnet_denali | 70 | -70,895.956135 | 3.204229 |
27,185 | C11F3H7N2O2 | 0 | 1 | geom_orca6 | 25 | -26,739.330348 | 9.647328 |
27,186 | C28Cl1H32N3O3S2 | 0 | 1 | orbnet_denali | 69 | -74,361.268484 | -2.971888 |
27,187 | C24H30N4O10S2 | 0 | 1 | orbnet_denali | 70 | -73,476.036713 | 4.034986 |
27,188 | C19H24N2O11 | 0 | 1 | spice | 56 | -45,596.434453 | -0.913064 |
27,189 | C24F8H18N2O2 | 0 | 1 | orbnet_denali | 54 | -53,996.697926 | -2.176878 |
27,190 | C19Cl1H31N4O3 | 0 | 1 | spice | 58 | -44,832.639045 | -4.17602 |
27,191 | C24Cl2H28N5O3P1 | 0 | 1 | orbnet_denali | 63 | -73,266.322602 | 2.882504 |
27,192 | C27H38N2O4S1 | 0 | 1 | orbnet_denali | 72 | -50,621.433125 | -4.331611 |
27,193 | C13Cl2F1H5O4 | 0 | 1 | orbnet_denali | 25 | -49,514.88813 | 1.019284 |
27,194 | C20F3H14N3S2 | 0 | 1 | geom_orca6 | 42 | -55,260.639866 | -0.653733 |
27,195 | C29F6H23N1O3S1 | 0 | 1 | orbnet_denali | 63 | -65,216.029509 | 1.714899 |
27,196 | Br1C9H9N4O3S1 | 0 | 1 | geom_orca6 | 27 | -102,449.215764 | 11.123084 |
27,197 | C7Cl1H11N2O1S2 | 0 | 1 | ani2x | 24 | -46,654.872842 | 1.651893 |
27,198 | C16F4H10N4O2 | 0 | 1 | geom_orca6 | 36 | -37,678.771264 | 2.126527 |
27,199 | Br2C4Cl1H9O11P2S1 | 0 | 1 | orbnet_denali | 30 | -208,836.985861 | 2.677418 |
27,200 | C27Cl2F1H21N2O2 | 0 | 1 | orbnet_denali | 55 | -63,178.045294 | -0.948756 |
27,201 | C11H11I1N4 | 0 | 1 | orbnet_denali | 27 | -25,642.46442 | 2.946754 |
27,202 | C29F3H24N1O6S1 | 0 | 1 | orbnet_denali | 64 | -63,224.378299 | 0.552523 |
27,203 | C4Cl2H2N6 | 0 | 1 | orbnet_denali | 14 | -38,165.070828 | 2.627517 |
27,204 | C14F3H11N4O3 | 0 | 1 | geom_orca6 | 35 | -34,929.95405 | 22.992888 |
27,205 | C9H5N1 | 0 | 1 | ani2x | 15 | -10,896.191057 | 8.56404 |
27,206 | C15H9N3O6 | 0 | 1 | geom_orca6 | 33 | -32,450.213861 | 8.746914 |
27,207 | C17H58N4O22S2 | 0 | 1 | spice | 103 | -91,243.839199 | -3.70947 |
27,208 | C29Cl1F1H32N2O1 | 0 | 1 | orbnet_denali | 66 | -50,858.770018 | -1.690866 |
27,209 | C9F3H11N2O2S1 | 0 | 1 | geom_orca6 | 28 | -35,574.151222 | -0.709446 |
27,210 | C15H14N2O4S3 | 0 | 1 | geom_orca6 | 38 | -59,456.550928 | 1.062661 |
27,211 | C20H33N7O3 | 0 | 1 | spice | 63 | -37,850.038375 | -3.495116 |
27,212 | C3F1H9N2O1S1 | 0 | 1 | ani2x | 17 | -21,834.813746 | 1.263532 |
27,213 | C17H23I3N2O5S1 | 0 | 1 | spice | 51 | -66,357.839163 | -6.501976 |
27,214 | C15Cl1H23N2O4 | 0 | 1 | spice | 45 | -39,621.902004 | -2.962302 |
27,215 | C16H29N5O8S2 | 0 | 1 | spice | 60 | -62,561.988794 | -0.277548 |
27,216 | C18Cl1F1H7N3S1 | 0 | 1 | orbnet_denali | 31 | -49,324.489809 | 2.060918 |
27,217 | Br2C10H10N2O1 | 0 | 1 | geom_orca6 | 25 | -155,637.819427 | 6.697316 |
27,218 | C20Cl2H14N4O2S2 | 0 | 1 | geom_orca6 | 44 | -77,721.381661 | 17.067297 |
27,219 | C23Cl1F1H22N4O5 | 0 | 1 | orbnet_denali | 56 | -55,644.737003 | 1.475149 |
27,220 | Br1C20H13N2O3S1 | 0 | 1 | geom_orca6 | 40 | -110,939.034629 | 13.154086 |
27,221 | C23H27N1O8S2 | 0 | 1 | orbnet_denali | 61 | -63,824.737936 | 3.494962 |
27,222 | C16H9Li1N2O5S1 | 0 | 1 | orbnet_denali | 34 | -40,986.383082 | 7.850126 |
27,223 | C17Cl1H10N3O5 | 0 | 1 | geom_orca6 | 36 | -45,006.488433 | 17.311664 |
27,224 | C13F3H7N2O1S2 | 0 | 1 | geom_orca6 | 28 | -48,435.031967 | 10.331648 |
27,225 | C23F1H17N4O3S1 | 0 | 1 | geom_orca6 | 49 | -49,758.968588 | 24.500439 |
27,226 | C32H31Na1O4S1 | 0 | 1 | orbnet_denali | 69 | -57,128.446656 | -5.490606 |
27,227 | Br1C20H13N2O3S1 | 0 | 1 | geom_orca6 | 40 | -110,935.312581 | 16.876134 |
27,228 | C4Cl1F3H6O1 | 0 | 1 | ani2x | 15 | -26,965.073881 | 1.483859 |
27,229 | C25Cl2H30N2O3 | 0 | 1 | orbnet_denali | 62 | -60,574.726976 | 2.195053 |
27,230 | C26H36N2O5S2 | 0 | 1 | orbnet_denali | 71 | -62,433.606158 | -2.959982 |
27,231 | C18H60N6O21S1 | 0 | 1 | spice | 106 | -82,411.960789 | -4.53514 |
27,232 | H11N2O9P1S2Si3 | 0 | 1 | orbnet_denali | 28 | -76,182.867018 | 5.725528 |
27,233 | C20Cl2H34N2O2S2 | 0 | 1 | orbnet_denali | 62 | -75,081.041277 | -3.99204 |
27,234 | C23Cl2F3H21N2O5 | 0 | 1 | spice | 56 | -70,608.383064 | -2.006594 |
27,235 | C30F1H35N2O3 | 0 | 1 | orbnet_denali | 71 | -43,515.841487 | -0.472977 |
27,236 | Br1C20H26N7O4 | 0 | 1 | spice | 58 | -109,825.405028 | -0.632935 |
27,237 | C5Cl2H9N1S2 | 0 | 1 | ani2x | 19 | -53,528.648798 | 5.723466 |
27,238 | Br1C12H12N5O4 | 0 | 1 | geom_orca6 | 34 | -98,318.164975 | 4.847186 |
27,239 | C17H24N6O6S1 | 0 | 1 | spice | 54 | -50,079.691804 | -0.658209 |
27,240 | C24Cl1H25N3O5P1 | 0 | 1 | orbnet_denali | 59 | -61,812.656584 | 1.001196 |
27,241 | Br1C23Cl1F3H24N3O1 | 0 | 1 | orbnet_denali | 56 | -121,476.508351 | -2.79578 |
27,242 | C4Cl1H49O20S2 | 0 | 1 | spice | 76 | -80,084.109841 | -5.749013 |
27,243 | C22F2H27N7O6S1 | 0 | 1 | spice | 65 | -62,238.079314 | -0.201708 |
27,244 | C20Cl2H14N2O6S3 | 0 | 1 | orbnet_denali | 47 | -93,782.066894 | 1.441005 |
27,245 | C34H34N2O3 | 0 | 1 | orbnet_denali | 73 | -44,932.161145 | -1.453491 |
27,246 | C2H7N2O7P1Si1 | 0 | 1 | orbnet_denali | 20 | -36,661.089305 | 11.050016 |
27,247 | C24Cl1H23N6O4 | 0 | 1 | orbnet_denali | 58 | -54,911.116764 | 3.978692 |
27,248 | C5Cl1H6N5S1 | 0 | 1 | ani2x | 18 | -36,085.609255 | 5.33586 |
27,249 | C14H60N2O22 | 0 | 1 | spice | 98 | -63,513.465955 | -3.531481 |
27,250 | C21Cl1H13N2O5 | 0 | 1 | geom_orca6 | 42 | -47,712.882604 | 17.068704 |
27,251 | C3Cl1F1H12I1N1O12P2Si2 | 0 | 1 | orbnet_denali | 35 | -87,039.524724 | 7.755177 |
27,252 | C1H9O4P1Si2 | 0 | 1 | orbnet_denali | 17 | -34,419.643571 | 3.982257 |
27,253 | C13Cl1H12N1O2S3 | 0 | 1 | geom_orca6 | 32 | -64,278.794636 | 8.917503 |
27,254 | C12H8I1N5O2 | 0 | 1 | orbnet_denali | 28 | -32,217.757275 | 2.819859 |
27,255 | C4F1H3N2O2S1 | 0 | 1 | ani2x | 13 | -24,822.142924 | 3.014917 |
27,256 | H2I1N1O1 | 0 | 1 | orbnet_denali | 5 | -11,667.666861 | 1.681752 |
27,257 | C6Cl2F1H6N1O1S1 | 0 | 1 | ani2x | 18 | -48,451.370464 | 2.439063 |
27,258 | C24Cl1H26N7O4S1 | 0 | 1 | spice | 63 | -67,290.591281 | -2.255789 |
27,259 | C10Cl1H8N5O4 | 0 | 1 | geom_orca6 | 28 | -38,658.04099 | 6.759723 |
27,260 | C16Cl1F6H12N1O3S1 | 0 | 1 | geom_orca6 | 40 | -64,083.581847 | -2.371308 |
27,261 | C11Cl5H12N3O1 | 0 | 1 | geom_orca6 | 32 | -80,732.745517 | -1.826025 |
27,262 | C18H29N2O11P1 | 0 | 1 | spice | 61 | -53,931.357594 | -3.009699 |
27,263 | C33F1H30N3O4 | 0 | 1 | geom_orca6 | 71 | -50,060.350488 | 24.818605 |
27,264 | C28Cl2H21N5O2 | 0 | 1 | orbnet_denali | 58 | -65,967.003594 | 1.173474 |
27,265 | C21F6H14N2O4 | 0 | 1 | orbnet_denali | 47 | -49,476.363476 | 3.58745 |
27,266 | C11H48O22 | 0 | 1 | spice | 81 | -57,223.012522 | 2.925322 |
27,267 | Br1C17H16N3O2S1 | 0 | 1 | geom_orca6 | 40 | -107,316.902081 | 14.382547 |
27,268 | C21F3H24N5O8 | 0 | 1 | spice | 61 | -54,152.880204 | -2.984625 |
27,269 | C25F2H20N2O4 | 0 | 1 | geom_orca6 | 53 | -42,856.323458 | -1.261648 |
27,270 | C18H32N8O5S1 | 0 | 1 | spice | 64 | -52,180.503907 | -3.438518 |
27,271 | C19H56N2O24S2 | 0 | 1 | spice | 103 | -94,400.568966 | -3.398265 |
27,272 | C17Cl1H9O5S1 | 0 | 1 | orbnet_denali | 33 | -51,370.560099 | 0.910696 |
27,273 | C3H5N9 | 0 | 1 | ani2x | 17 | -16,598.628663 | 6.505702 |
27,274 | C6Cl1H7N4S1 | 0 | 1 | ani2x | 19 | -35,649.553397 | 4.107313 |
27,275 | F6H6N1O8P1S3Si1 | 0 | 1 | orbnet_denali | 26 | -83,940.795336 | 7.148906 |
27,276 | C14H10N2O2S3 | 0 | 1 | orbnet_denali | 31 | -54,260.16456 | 0.899058 |
27,277 | C13F3H24N3O5S1Si1 | 0 | 1 | orbnet_denali | 50 | -55,441.934697 | 2.260013 |
27,278 | C22H26N4O9 | 0 | 1 | spice | 61 | -47,623.368747 | 0.930887 |
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