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 |
|---|---|---|---|---|---|---|---|
500 | C18H15I2N3O2S1Tm1 | 0 | 4 | metal_complexes | 42 | -84,039.920322 | -14.413168 |
501 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,796.174726 | -17.289957 |
502 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,795.483998 | -16.599229 |
503 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,794.601257 | -15.716488 |
504 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,795.885837 | -17.001068 |
505 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,796.209982 | -17.325213 |
506 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,794.998523 | -16.113754 |
507 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,795.666938 | -16.782168 |
508 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,795.081248 | -16.196479 |
509 | C45H86N11O14S2 | -1 | 1 | biomolecules | 158 | -114,794.780296 | -15.895527 |
510 | C41H95O15S11 | -1 | 1 | elytes | 162 | -193,944.724739 | -3.488649 |
511 | C41H95O15S11 | -1 | 1 | elytes | 162 | -193,932.06819 | 9.167899 |
512 | C41H95O15S11 | -1 | 1 | elytes | 162 | -193,945.545147 | -4.309058 |
513 | C41H95O15S11 | -1 | 1 | elytes | 162 | -193,940.025339 | 1.21075 |
514 | C41H95O15S11 | -1 | 1 | elytes | 162 | -193,945.968028 | -4.731938 |
515 | C41H95O15S11 | -1 | 1 | elytes | 162 | -193,947.259705 | -6.023615 |
516 | B1C23H33N4O8P1S2 | -1 | 1 | elytes | 72 | -78,359.445416 | 4.61637 |
517 | B1C23H33N4O8P1S2 | -1 | 1 | elytes | 72 | -78,367.740586 | -3.678799 |
518 | B1C23H33N4O8P1S2 | -1 | 1 | elytes | 72 | -78,350.653822 | 13.407965 |
519 | B1C23H33N4O8P1S2 | -1 | 1 | elytes | 72 | -78,366.916187 | -2.8544 |
520 | B1C23H33N4O8P1S2 | -1 | 1 | elytes | 72 | -78,364.498979 | -0.437192 |
521 | B1C23H33N4O8P1S2 | -1 | 1 | elytes | 72 | -78,368.192083 | -4.130296 |
522 | B1C12F2H14N2O2 | -1 | 1 | elytes | 33 | -25,859.823468 | -0.616211 |
523 | B1C12F2H14N2O2 | -1 | 1 | elytes | 33 | -25,859.994134 | -0.786877 |
524 | B1C12F2H14N2O2 | -1 | 1 | elytes | 33 | -25,859.384938 | -0.17768 |
525 | B1C12F2H14N2O2 | -1 | 1 | elytes | 33 | -25,860.101709 | -0.894451 |
526 | B1C12F2H14N2O2 | -1 | 1 | elytes | 33 | -25,859.63597 | -0.428712 |
527 | B1C12F2H14N2O2 | -1 | 1 | elytes | 33 | -25,858.479851 | 0.727407 |
528 | C6H14I2In1N1O2P1 | -1 | 1 | elytes | 27 | -42,696.801292 | -11.757961 |
529 | C6H14I2In1N1O2P1 | -1 | 1 | elytes | 27 | -42,697.452912 | -12.409581 |
530 | C6H14I2In1N1O2P1 | -1 | 1 | elytes | 27 | -42,697.831428 | -12.788098 |
531 | C6H14I2In1N1O2P1 | -1 | 1 | elytes | 27 | -42,695.512655 | -10.469325 |
532 | C6H14I2In1N1O2P1 | -1 | 1 | elytes | 27 | -42,697.715337 | -12.672006 |
533 | C6H14I2In1N1O2P1 | -1 | 1 | elytes | 27 | -42,697.882785 | -12.839454 |
534 | Br1C15H37N5O5S1 | 1 | 1 | elytes | 64 | -114,715.323399 | 1.133962 |
535 | Br1C15H37N5O5S1 | 1 | 1 | elytes | 64 | -114,715.837997 | 0.619363 |
536 | Br1C15H37N5O5S1 | 1 | 1 | elytes | 64 | -114,714.279887 | 2.177473 |
537 | Br1C15H37N5O5S1 | 1 | 1 | elytes | 64 | -114,713.648155 | 2.809205 |
538 | Br1C15H37N5O5S1 | 1 | 1 | elytes | 64 | -114,714.853404 | 1.603956 |
539 | Br1C15H37N5O5S1 | 1 | 1 | elytes | 64 | -114,715.772722 | 0.684639 |
540 | Br1C34Cl1H53N8O9 | -1 | 1 | biomolecules | 106 | -149,032.240369 | -4.475558 |
541 | C102F3H169N26O26S2 | 0 | 1 | biomolecules | 328 | -230,324.327202 | -20.099131 |
542 | C22H32N6O11 | -2 | 1 | biomolecules | 71 | -54,800.975013 | -4.504584 |
543 | C22H32N6O11 | -2 | 1 | biomolecules | 71 | -54,803.529094 | -7.058665 |
544 | C22H32N6O11 | -2 | 1 | biomolecules | 71 | -54,799.205517 | -2.735088 |
545 | C22H32N6O11 | -2 | 1 | biomolecules | 71 | -54,794.1685 | 2.301928 |
546 | C22H32N6O11 | -2 | 1 | biomolecules | 71 | -54,799.550162 | -3.079733 |
547 | C22H32N6O11 | -2 | 1 | biomolecules | 71 | -54,803.161625 | -6.691196 |
548 | C39F3H56N9O9S1 | 0 | 1 | biomolecules | 117 | -92,177.171825 | -2.887931 |
549 | C38Cl1H54N13O11 | 0 | 1 | biomolecules | 117 | -94,698.205559 | -0.498081 |
550 | C38Cl1H54N13O11 | 0 | 1 | biomolecules | 117 | -94,692.568689 | 5.138789 |
551 | C38Cl1H54N13O11 | -2 | 1 | biomolecules | 117 | -94,702.898748 | -5.191271 |
552 | C38Cl1H54N13O11 | 0 | 1 | biomolecules | 117 | -94,700.124827 | -2.417349 |
553 | C14Cl1H11 | 0 | 1 | orbnet_denali | 26 | -27,217.353792 | 0.921059 |
554 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.34156 | 3.933291 |
555 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,217.838638 | 0.436213 |
556 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,210.940188 | 7.334663 |
557 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.668941 | 2.60591 |
558 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.468332 | 1.806519 |
559 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.126903 | 4.147948 |
560 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.302927 | 2.971924 |
561 | C14Cl1H11 | 0 | 1 | orbnet_denali | 26 | -27,218.289883 | -0.015032 |
562 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.723858 | 4.550993 |
563 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.761511 | 3.51334 |
564 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,217.543959 | 0.730891 |
565 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.193651 | 4.0812 |
566 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,212.099718 | 6.175133 |
567 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.038238 | 5.236613 |
568 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.645031 | 5.629819 |
569 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.883119 | 3.391731 |
570 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.681056 | 1.593795 |
571 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.475237 | 3.799614 |
572 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.786802 | 1.488048 |
573 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.076881 | 4.19797 |
574 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,211.470541 | 6.80431 |
575 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.153404 | 3.121447 |
576 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.027548 | 3.247302 |
577 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.563184 | 3.711666 |
578 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,211.952271 | 6.32258 |
579 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.919674 | 2.355177 |
580 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,212.931614 | 5.343237 |
581 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.282354 | 3.992497 |
582 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.597235 | 3.677616 |
583 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.023532 | 3.251319 |
584 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,217.292051 | 0.9828 |
585 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,213.507495 | 4.767356 |
586 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.551099 | 2.723751 |
587 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.434332 | 1.840519 |
588 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.90161 | 4.37324 |
589 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.777656 | 1.497194 |
590 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.916122 | 3.358729 |
591 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.413742 | 4.861109 |
592 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.254253 | 4.020598 |
593 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,214.557582 | 3.717269 |
594 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,213.64286 | 4.631991 |
595 | C14Cl1H11 | 0 | 3 | reactivity | 26 | -27,213.986103 | 4.288748 |
596 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.706429 | 2.568422 |
597 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,215.559823 | 2.715028 |
598 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.660707 | 1.614143 |
599 | C14Cl1H11 | 0 | 1 | reactivity | 26 | -27,216.161664 | 2.113186 |
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