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 |
|---|---|---|---|---|---|---|---|
1,200 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,844.735928 | 0.752334 |
1,201 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.226363 | 0.261899 |
1,202 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.059389 | 0.428873 |
1,203 | C6Cl1H12O5S2 | -1 | 1 | elytes | 26 | -50,844.225528 | 1.262734 |
1,204 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,847.628058 | -2.139796 |
1,205 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.010451 | 0.477811 |
1,206 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.037933 | 0.450329 |
1,207 | C6Cl1H12O5S2 | -1 | 3 | reactivity | 26 | -50,839.523312 | 5.96495 |
1,208 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,844.044706 | 1.443556 |
1,209 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,846.9043 | -1.416038 |
1,210 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,843.666649 | 1.821613 |
1,211 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.265357 | 0.222905 |
1,212 | C6Cl1H12O5S2 | -1 | 3 | reactivity | 26 | -50,839.518978 | 5.969284 |
1,213 | C6Cl1H12O5S2 | -1 | 3 | reactivity | 26 | -50,843.547991 | 1.940271 |
1,214 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,844.222451 | 1.265811 |
1,215 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,847.305927 | -1.817665 |
1,216 | C6Cl1H12O5S2 | -1 | 1 | elytes | 26 | -50,840.218432 | 5.26983 |
1,217 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.646881 | -0.158619 |
1,218 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,844.777187 | 0.711075 |
1,219 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.246511 | 0.241751 |
1,220 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,844.063437 | 1.424825 |
1,221 | C6Cl1H12O5S2 | -1 | 1 | elytes | 26 | -50,847.359067 | -1.870805 |
1,222 | C6Cl1H12O5S2 | -1 | 1 | elytes | 26 | -50,846.85649 | -1.368228 |
1,223 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,845.230475 | 0.257787 |
1,224 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,843.816729 | 1.671533 |
1,225 | C6Cl1H12O5S2 | -1 | 1 | reactivity | 26 | -50,847.340181 | -1.851919 |
1,226 | C6Cl1H12O5S2 | -1 | 1 | elytes | 26 | -50,846.157567 | -0.669304 |
1,227 | C13H17O6 | -1 | 1 | elytes | 36 | -26,040.440983 | 0.707576 |
1,228 | C13H17O6 | -1 | 1 | elytes | 36 | -26,032.692355 | 8.456205 |
1,229 | C13H17O6 | -1 | 1 | elytes | 36 | -26,037.566246 | 3.582314 |
1,230 | C13H17O6 | -1 | 1 | elytes | 36 | -26,041.289277 | -0.140718 |
1,231 | C13H17O6 | -1 | 1 | elytes | 36 | -26,042.057206 | -0.908647 |
1,232 | C13H17O6 | -1 | 1 | elytes | 36 | -26,041.767542 | -0.618983 |
1,233 | Br2C14H21I1O7S1 | 0 | 1 | elytes | 46 | -188,209.890507 | -1.233762 |
1,234 | Br2C14H21I1O7S1 | 0 | 1 | elytes | 46 | -188,210.229459 | -1.572714 |
1,235 | Br2C14H21I1O7S1 | 0 | 1 | elytes | 46 | -188,210.17426 | -1.517515 |
1,236 | Br2C14H21I1O7S1 | 0 | 1 | elytes | 46 | -188,209.092732 | -0.435988 |
1,237 | Br2C14H21I1O7S1 | 0 | 1 | elytes | 46 | -188,200.520987 | 8.135758 |
1,238 | Br2C14H21I1O7S1 | 0 | 1 | elytes | 46 | -188,205.658685 | 2.99806 |
1,239 | C22H28Hf1N3O3S1Se2 | 3 | 1 | metal_complexes | 60 | -176,689.391946 | 13.834106 |
1,240 | C22H28Hf1N3O3S1Se2 | 3 | 1 | metal_complexes | 60 | -176,689.086525 | 14.139527 |
1,241 | C22H28Hf1N3O3S1Se2 | 3 | 1 | metal_complexes | 60 | -176,690.063534 | 13.162518 |
1,242 | C22H28Hf1N3O3S1Se2 | 3 | 1 | metal_complexes | 60 | -176,689.733083 | 13.49297 |
1,243 | C22H28Hf1N3O3S1Se2 | 3 | 1 | metal_complexes | 60 | -176,689.928548 | 13.297504 |
1,244 | B1C28Cs1H40N4O11P3S1 | 1 | 1 | elytes | 89 | -98,082.447207 | 13.516078 |
1,245 | B1C28Cs1H40N4O11P3S1 | 1 | 1 | elytes | 89 | -98,086.613084 | 9.350201 |
1,246 | B1C28Cs1H40N4O11P3S1 | 1 | 1 | elytes | 89 | -98,088.845843 | 7.117442 |
1,247 | B1C28Cs1H40N4O11P3S1 | 1 | 1 | elytes | 89 | -98,088.022581 | 7.940705 |
1,248 | B1C28Cs1H40N4O11P3S1 | 1 | 1 | elytes | 89 | -98,073.771037 | 22.192248 |
1,249 | B1C28Cs1H40N4O11P3S1 | 1 | 1 | elytes | 89 | -98,058.762669 | 37.200616 |
1,250 | C28H52I1N3O8 | 0 | 1 | elytes | 92 | -58,816.191499 | 7.430305 |
1,251 | C28H52I1N3O8 | 0 | 1 | elytes | 92 | -58,823.1942 | 0.427605 |
1,252 | C28H52I1N3O8 | 0 | 1 | elytes | 92 | -58,827.295173 | -3.673368 |
1,253 | C28H52I1N3O8 | 0 | 1 | elytes | 92 | -58,826.244223 | -2.622418 |
1,254 | C28H52I1N3O8 | 0 | 1 | elytes | 92 | -58,827.063544 | -3.441739 |
1,255 | C28H52I1N3O8 | 0 | 1 | elytes | 92 | -58,826.775358 | -3.153553 |
1,256 | C23F1H28N3O11P1S1 | -1 | 1 | elytes | 68 | -74,131.751237 | 9.111923 |
1,257 | C23F1H28N3O11P1S1 | -1 | 1 | elytes | 68 | -74,133.078208 | 7.784952 |
1,258 | C23F1H28N3O11P1S1 | -1 | 1 | elytes | 68 | -74,128.237389 | 12.625772 |
1,259 | C23F1H28N3O11P1S1 | -1 | 1 | elytes | 68 | -74,132.669046 | 8.194115 |
1,260 | C23F1H28N3O11P1S1 | -1 | 1 | elytes | 68 | -74,133.306505 | 7.556655 |
1,261 | C23F1H28N3O11P1S1 | -1 | 1 | elytes | 68 | -74,133.442049 | 7.421112 |
1,262 | C39H72N15O15S2 | -1 | 1 | biomolecules | 143 | -116,357.639455 | -15.916208 |
1,263 | C112H174N18O21S1 | 0 | 1 | biomolecules | 326 | -199,620.352227 | -13.668897 |
1,264 | C112H174N18O21S1 | 0 | 1 | biomolecules | 326 | -199,631.322368 | -24.639038 |
1,265 | C32Cl2H33N4O3P1Tc1 | 2 | 4 | metal_complexes | 76 | -82,336.48898 | 4.271747 |
1,266 | C32Cl2H33N4O3P1Tc1 | 2 | 4 | metal_complexes | 76 | -82,336.689943 | 4.070783 |
1,267 | C32Cl2H33N4O3P1Tc1 | 2 | 2 | metal_complexes | 76 | -82,330.822905 | 9.937822 |
1,268 | C32Cl2H33N4O3P1Tc1 | 2 | 2 | metal_complexes | 76 | -82,336.316804 | 4.443923 |
1,269 | C32Cl2H33N4O3P1Tc1 | 2 | 4 | metal_complexes | 76 | -82,336.105537 | 4.655189 |
1,270 | C19H44N7O12P1 | 0 | 1 | biomolecules | 83 | -64,712.699654 | -7.756838 |
1,271 | C19H44N7O12P1 | 0 | 1 | biomolecules | 83 | -64,714.869162 | -9.926345 |
1,272 | C58F1H58N1O7Si1 | 0 | 1 | elytes | 126 | -87,501.7162 | 2.966311 |
1,273 | C58F1H58N1O7Si1 | 0 | 1 | elytes | 126 | -87,493.741641 | 10.940869 |
1,274 | C58F1H58N1O7Si1 | 0 | 1 | elytes | 126 | -87,499.550958 | 5.131552 |
1,275 | C58F1H58N1O7Si1 | 0 | 1 | elytes | 126 | -87,503.014024 | 1.668487 |
1,276 | C58F1H58N1O7Si1 | 0 | 1 | elytes | 126 | -87,503.399886 | 1.282625 |
1,277 | C58F1H58N1O7Si1 | 0 | 1 | elytes | 126 | -87,502.494448 | 2.188062 |
1,278 | C22F4H21N5O2Tl1 | 1 | 1 | metal_complexes | 55 | -50,253.394294 | -0.66876 |
1,279 | C22F4H21N5O2Tl1 | 1 | 1 | metal_complexes | 55 | -50,254.16548 | -1.439946 |
1,280 | C22F4H21N5O2Tl1 | 1 | 1 | metal_complexes | 55 | -50,254.09982 | -1.374285 |
1,281 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.682783 | 2.352583 |
1,282 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.813177 | 6.222189 |
1,283 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.39854 | 5.636826 |
1,284 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.562676 | 2.47269 |
1,285 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.175655 | 2.859711 |
1,286 | C29H41N4O1 | 1 | 1 | elytes | 75 | -38,730.797398 | 11.237968 |
1,287 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.413899 | 2.621467 |
1,288 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.510833 | 6.524533 |
1,289 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.56579 | 2.469575 |
1,290 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.604927 | 2.430438 |
1,291 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.812112 | 5.223254 |
1,292 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.217133 | 2.818233 |
1,293 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.208229 | 5.827137 |
1,294 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,734.970633 | 7.064732 |
1,295 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,738.920398 | 3.114968 |
1,296 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.24421 | 2.791156 |
1,297 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.851215 | 2.184151 |
1,298 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.423187 | 2.612179 |
1,299 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.30852 | 6.726846 |
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