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 |
|---|---|---|---|---|---|---|---|
1,300 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.6389 | 2.396466 |
1,301 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,738.982781 | 3.052585 |
1,302 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.367787 | 6.667579 |
1,303 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.475756 | 2.55961 |
1,304 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.038905 | 2.996461 |
1,305 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.002267 | 3.033099 |
1,306 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.464764 | 6.570602 |
1,307 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.26072 | 2.774645 |
1,308 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.970458 | 1.064908 |
1,309 | C29H41N4O1 | 1 | 1 | elytes | 75 | -38,736.792375 | 5.242991 |
1,310 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.124402 | 2.910964 |
1,311 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.082126 | 2.95324 |
1,312 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.039743 | 1.995622 |
1,313 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.058814 | 2.976552 |
1,314 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.77534 | 2.260025 |
1,315 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.956419 | 2.078947 |
1,316 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.749035 | 1.28633 |
1,317 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.443008 | 2.592358 |
1,318 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.015285 | 7.020081 |
1,319 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.888972 | 2.146394 |
1,320 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,738.510635 | 3.52473 |
1,321 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,737.271364 | 4.764002 |
1,322 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.501127 | 2.534239 |
1,323 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.540259 | 2.495107 |
1,324 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.328865 | 2.706501 |
1,325 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.999599 | 1.035767 |
1,326 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.250429 | 2.784937 |
1,327 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.824175 | 2.21119 |
1,328 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.109989 | 2.925377 |
1,329 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.961086 | 2.074279 |
1,330 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.64125 | 5.394115 |
1,331 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.245895 | 6.789471 |
1,332 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.822684 | 2.212682 |
1,333 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.607421 | 1.427945 |
1,334 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.172534 | 2.862831 |
1,335 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,738.893862 | 3.141504 |
1,336 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.172012 | 1.863354 |
1,337 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.242306 | 1.79306 |
1,338 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.448672 | 2.586694 |
1,339 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.461369 | 5.573997 |
1,340 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.772603 | 2.262763 |
1,341 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.42453 | 5.610836 |
1,342 | C29H41N4O1 | 1 | 1 | elytes | 75 | -38,737.96275 | 4.072616 |
1,343 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.17588 | 2.859486 |
1,344 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.538862 | 2.496504 |
1,345 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.297275 | 6.738091 |
1,346 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.657913 | 2.377453 |
1,347 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.445497 | 1.589869 |
1,348 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.587094 | 2.448272 |
1,349 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.35892 | 1.676446 |
1,350 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,734.973517 | 7.061848 |
1,351 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.583195 | 6.452171 |
1,352 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.363897 | 2.671469 |
1,353 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.191773 | 2.843593 |
1,354 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,741.274793 | 0.760573 |
1,355 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.485604 | 2.549762 |
1,356 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.056933 | 1.978433 |
1,357 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.321014 | 2.714352 |
1,358 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.935405 | 2.099961 |
1,359 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.142505 | 2.892861 |
1,360 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,737.019618 | 5.015748 |
1,361 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.56842 | 2.466946 |
1,362 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.723035 | 2.312331 |
1,363 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.079624 | 5.955742 |
1,364 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.031267 | 2.004099 |
1,365 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,738.527917 | 3.507449 |
1,366 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.440527 | 2.594839 |
1,367 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.426832 | 2.608533 |
1,368 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.826801 | 2.208564 |
1,369 | C29H41N4O1 | 1 | 1 | elytes | 75 | -38,735.434596 | 6.60077 |
1,370 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.389028 | 2.646338 |
1,371 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,741.047224 | 0.988141 |
1,372 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.056668 | 5.978698 |
1,373 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.324488 | 2.710878 |
1,374 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.514184 | 2.521182 |
1,375 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.113853 | 5.921513 |
1,376 | C29H41N4O1 | 1 | 1 | elytes | 75 | -38,737.248435 | 4.786931 |
1,377 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,741.188026 | 0.84734 |
1,378 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.864885 | 2.170481 |
1,379 | C29H41N4O1 | 1 | 1 | elytes | 75 | -38,737.68233 | 4.353036 |
1,380 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.136417 | 2.898949 |
1,381 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.365903 | 2.669463 |
1,382 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,735.895437 | 6.139929 |
1,383 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.736908 | 2.298458 |
1,384 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,739.191374 | 2.843992 |
1,385 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.539833 | 5.495533 |
1,386 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,740.095342 | 1.940024 |
1,387 | C29H41N4O1 | 1 | 1 | reactivity | 75 | -38,736.702461 | 5.332905 |
1,388 | H14O9P1Si6 | -1 | 1 | orbnet_denali | 30 | -75,219.198155 | 9.044042 |
1,389 | C53F2H120Li1N1O43P6S2 | 0 | 1 | elytes | 228 | -229,492.955266 | -16.349444 |
1,390 | C26Cl28F1H55N2O5P1 | -1 | 1 | elytes | 118 | -403,707.22826 | -11.366228 |
1,391 | C26Cl28F1H55N2O5P1 | -1 | 1 | elytes | 118 | -403,707.695393 | -11.83336 |
1,392 | C26Cl28F1H55N2O5P1 | -1 | 1 | elytes | 118 | -403,700.512953 | -4.650921 |
1,393 | C26Cl28F1H55N2O5P1 | -1 | 1 | elytes | 118 | -403,707.024337 | -11.162305 |
1,394 | C26Cl28F1H55N2O5P1 | -1 | 1 | elytes | 118 | -403,704.723716 | -8.861684 |
1,395 | C26Cl28F1H55N2O5P1 | -1 | 1 | elytes | 118 | -403,707.534574 | -11.672541 |
1,396 | C45H88N12O21 | -2 | 1 | biomolecules | 166 | -108,984.110439 | -18.425681 |
1,397 | C45H88N12O21 | -2 | 1 | biomolecules | 166 | -108,984.46928 | -18.784522 |
1,398 | C45H88N12O21 | 2 | 1 | biomolecules | 166 | -108,958.921493 | 6.763265 |
1,399 | C45H88N12O21 | -2 | 1 | biomolecules | 166 | -108,982.858974 | -17.174216 |
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