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 |
|---|---|---|---|---|---|---|---|
27,579 | C12F2H6N2O1 | 0 | 1 | orbnet_denali | 23 | -23,002.333301 | 2.743011 |
27,580 | C29H31N3O3S2 | 0 | 1 | orbnet_denali | 68 | -62,860.288043 | -3.088215 |
27,581 | C14H14Li1N1O7 | 0 | 1 | orbnet_denali | 37 | -30,768.182202 | 1.757582 |
27,582 | C31F1H29N4O2 | 0 | 1 | orbnet_denali | 67 | -45,387.624722 | 2.166978 |
27,583 | C21H18N4O4S3 | 0 | 1 | geom_orca6 | 50 | -68,703.223195 | 22.102209 |
27,584 | C18H28N5O11P1 | 0 | 1 | spice | 63 | -58,386.097851 | -2.461126 |
27,585 | C16F1H23N4O7S1 | 0 | 1 | spice | 52 | -50,807.083549 | 3.066742 |
27,586 | C31H30I1N1O4Si1 | 0 | 1 | orbnet_denali | 68 | -58,295.276383 | -2.59071 |
27,587 | Br1C23H29N6O5S3 | 0 | 1 | spice | 67 | -146,049.146804 | -2.927521 |
27,588 | C3F3H7N2S1 | 0 | 1 | ani2x | 16 | -25,191.296736 | -0.224147 |
27,589 | C7H54N2O20 | 0 | 1 | spice | 83 | -52,061.084572 | -2.627215 |
27,590 | C22H30I1N3O5S1 | 0 | 1 | spice | 62 | -56,945.353418 | -4.442938 |
27,591 | C16H26O2S1 | 0 | 1 | orbnet_denali | 45 | -31,943.020771 | -2.724588 |
27,592 | Br2F2H4O11P4S3 | 0 | 1 | orbnet_denali | 26 | -237,765.090326 | 8.524663 |
27,593 | Br1C18H12N1O2 | 0 | 1 | geom_orca6 | 34 | -94,488.530035 | 0.286067 |
27,594 | Br1C19Cl1F3H10N3O3 | 0 | 1 | orbnet_denali | 40 | -121,193.604837 | 3.341712 |
27,595 | C18H60N4O23 | 0 | 1 | spice | 105 | -72,688.804802 | -1.625396 |
27,596 | C20Cl1H23N8O2 | 0 | 1 | spice | 54 | -49,653.886494 | -2.103783 |
27,597 | C18H12N4O6S2 | 0 | 1 | geom_orca6 | 42 | -58,755.993908 | 22.602046 |
27,598 | C27H22N1Na1O7 | 0 | 1 | orbnet_denali | 58 | -48,591.288876 | 0.863178 |
27,599 | H7O5P1S1Si2 | 0 | 1 | orbnet_denali | 16 | -46,235.226714 | 1.943777 |
27,600 | C22F6H29N3O3S2 | 0 | 1 | spice | 65 | -71,872.645964 | -3.472006 |
27,601 | C14H16N8O3S2 | 0 | 1 | geom_orca6 | 43 | -54,511.024421 | 1.238564 |
27,602 | C13Cl1F1H19N3 | 0 | 1 | orbnet_denali | 37 | -33,497.292516 | 0.199896 |
27,603 | C10F3H6N1O1 | 0 | 1 | orbnet_denali | 21 | -22,154.342013 | 3.330508 |
27,604 | C18H26N8O1 | 0 | 1 | orbnet_denali | 53 | -33,050.511834 | 4.821773 |
27,605 | C8H7Li1O4 | 0 | 1 | orbnet_denali | 20 | -16,805.866568 | -4.381368 |
27,606 | C11F2H11N1O3S1 | 0 | 1 | geom_orca6 | 29 | -35,478.24989 | 9.504072 |
27,607 | C30H26Li1N1O4 | 0 | 1 | orbnet_denali | 62 | -41,418.764327 | -5.785463 |
27,608 | C17Cl3H12N5O3 | 0 | 1 | geom_orca6 | 40 | -68,957.940315 | 27.723635 |
27,609 | C27F6H26N3P1 | 0 | 1 | orbnet_denali | 63 | -58,492.934865 | -8.781847 |
27,610 | C8F1H15O2S2 | 0 | 1 | ani2x | 28 | -37,018.851227 | 0.689537 |
27,611 | C19Ca1H21O8P1 | 0 | 1 | orbnet_denali | 50 | -64,147.877365 | 0.89666 |
27,612 | C8H19N3O15P4 | 0 | 1 | spice | 49 | -80,949.176327 | -0.3807 |
27,613 | C17Cl2H34N6O7P2 | 0 | 1 | orbnet_denali | 68 | -85,077.780336 | -1.343543 |
27,614 | H4O2S1Si1 | 0 | 1 | orbnet_denali | 8 | -22,868.889569 | 6.19395 |
27,615 | C25H26I1N3O4 | 0 | 1 | spice | 59 | -47,108.908861 | -3.047616 |
27,616 | C16H15N4P1S1 | 0 | 1 | geom_orca6 | 37 | -42,903.307273 | 17.609779 |
27,617 | Br1C23H29N6 | 0 | 1 | orbnet_denali | 59 | -103,302.305847 | 0.457706 |
27,618 | C16H15N1O10S1 | 0 | 1 | orbnet_denali | 43 | -49,626.972087 | 10.043731 |
27,619 | Br1C10H4N1O3 | 0 | 1 | orbnet_denali | 19 | -88,109.449408 | 2.02858 |
27,620 | C7F1H12N1S3 | 0 | 1 | ani2x | 24 | -44,164.209744 | 0.076998 |
27,621 | Br2C3Cl2F2H7N3O11P2 | 0 | 1 | orbnet_denali | 32 | -219,350.539483 | 13.350068 |
27,622 | C1F5H6N2O7P1S2 | 0 | 1 | orbnet_denali | 24 | -62,990.144092 | 4.593729 |
27,623 | C8Ca2H13N1O7P2 | 0 | 1 | orbnet_denali | 33 | -79,782.932046 | -2.809051 |
27,624 | C16Cl2H22N4O3 | 0 | 1 | spice | 47 | -54,097.936144 | -2.424467 |
27,625 | C9Cl2H6N4O1 | 0 | 1 | geom_orca6 | 22 | -42,472.808288 | 11.505841 |
27,626 | Br1C19H26N5O5S2 | 0 | 1 | spice | 58 | -129,526.358924 | -2.03505 |
27,627 | C20Cl2F1H14N5 | 0 | 1 | geom_orca6 | 42 | -56,163.283479 | 17.624773 |
27,628 | C5Cl1F1H12N2S2 | 0 | 1 | ani2x | 23 | -45,268.903702 | -1.1394 |
27,629 | C22F1H22N3O4S2 | 0 | 1 | orbnet_denali | 54 | -60,215.772054 | 2.625646 |
27,630 | C20Cl2H14N4O2S2 | 0 | 1 | geom_orca6 | 44 | -77,721.213883 | 17.235075 |
27,631 | C21Cl2H23N5O6 | 0 | 1 | spice | 57 | -66,933.843173 | -2.873013 |
27,632 | C16F2H27N5O6S1 | 0 | 1 | spice | 57 | -53,037.444025 | -3.390061 |
27,633 | C12Cl1H47N2O22S1 | 0 | 1 | spice | 85 | -84,586.922181 | -1.75977 |
27,634 | Br1C17F1H11N3O2 | 0 | 1 | orbnet_denali | 35 | -99,131.140207 | 2.724778 |
27,635 | Br1F2N1O1S1 | 0 | 1 | orbnet_denali | 6 | -89,843.161373 | 6.884043 |
27,636 | B1Br2C5F4H7I2O3S1 | 0 | 1 | orbnet_denali | 25 | -190,107.026256 | -0.230984 |
27,637 | C13H21N1O1S2 | 0 | 1 | geom_orca6 | 38 | -39,031.209036 | -4.68967 |
27,638 | C13Cl1H13N8O1S1 | 0 | 1 | geom_orca6 | 37 | -51,017.525017 | 1.544997 |
27,639 | Br1C23H28N3O2S1 | 0 | 1 | orbnet_denali | 58 | -113,744.976807 | 0.955398 |
27,640 | C20Cl1F1H16N2 | 0 | 1 | orbnet_denali | 40 | -39,219.251828 | 0.051068 |
27,641 | C7F1H16N1O2S1 | 0 | 1 | ani2x | 28 | -26,655.369009 | -1.503369 |
27,642 | C16F2H11N3O4S1 | 0 | 1 | geom_orca6 | 37 | -45,700.047597 | 2.115142 |
27,643 | C9Cl1F3H5N1O1 | 0 | 1 | geom_orca6 | 20 | -33,619.522825 | 7.302379 |
27,644 | C22F5H21N4O3 | 0 | 1 | spice | 55 | -48,846.444649 | -1.77816 |
27,645 | C15Cl1H13N6O2 | 0 | 1 | geom_orca6 | 37 | -41,306.96635 | 18.436131 |
27,646 | C19H23N7O4S1 | 0 | 1 | spice | 54 | -49,531.909768 | 0.401808 |
27,647 | C15Cl1H7N2O1 | 0 | 1 | orbnet_denali | 26 | -33,219.278633 | 0.861448 |
27,648 | C28Cl2H25I1N2O4 | 0 | 1 | orbnet_denali | 62 | -73,758.248534 | -2.710953 |
27,649 | C15F1H18N1O1 | 0 | 1 | geom_orca6 | 36 | -22,102.887587 | -2.419706 |
27,650 | C21F3H18N1O3S1 | 0 | 1 | geom_orca6 | 47 | -48,689.867033 | -1.326149 |
27,651 | C18Cl1H8N3O4 | 0 | 1 | orbnet_denali | 34 | -43,973.280226 | 7.990651 |
27,652 | C20H25N7O5S1 | 0 | 1 | spice | 58 | -52,651.597821 | -2.429338 |
27,653 | Br1C8H7N4O1S1 | 0 | 1 | geom_orca6 | 22 | -97,281.457708 | 14.275256 |
27,654 | C3Cl2F2H2N2O1S1 | 0 | 1 | ani2x | 13 | -49,481.121404 | 5.072899 |
27,655 | C11Cl2H13N1O1S1 | 0 | 1 | geom_orca6 | 29 | -51,035.546374 | -1.457514 |
27,656 | C32Cl2H31N1O5 | 0 | 1 | orbnet_denali | 71 | -70,459.281917 | -1.163278 |
27,657 | C20H16N6O6S3 | 0 | 1 | orbnet_denali | 51 | -74,723.261394 | 9.294616 |
27,658 | C14Cl1F1H13N3O1S1 | 0 | 1 | geom_orca6 | 34 | -47,307.916316 | 13.560272 |
27,659 | C12H21N4O11P1 | 0 | 1 | spice | 49 | -50,560.251551 | -1.82248 |
27,660 | C4F2H8I1N1O8S2 | 0 | 1 | orbnet_denali | 26 | -57,346.252328 | 6.322361 |
27,661 | Br1C18H16N1O3S2 | 0 | 1 | orbnet_denali | 41 | -118,266.887784 | 3.372697 |
27,662 | C30Cl2H27N3O3S1 | 0 | 1 | orbnet_denali | 66 | -78,041.818922 | -1.669899 |
27,663 | C25H42N2O4 | 0 | 1 | orbnet_denali | 73 | -37,771.957661 | -0.199276 |
27,664 | C22F2H19N2O8P1S1 | 0 | 1 | orbnet_denali | 55 | -68,036.608488 | 7.019406 |
27,665 | C13Cl6H6O2 | 0 | 1 | geom_orca6 | 27 | -92,797.349874 | 10.84172 |
27,666 | C10H7I1N4O2 | 0 | 1 | orbnet_denali | 24 | -28,635.695781 | 4.161331 |
27,667 | C17H40N6O2 | 0 | 1 | spice | 65 | -31,313.980696 | -5.293934 |
27,668 | Br1C19Cl2H50N3O21S1 | 0 | 1 | spice | 97 | -173,901.671195 | -1.201709 |
27,669 | Br1C21F3H13N3O2S1 | 0 | 1 | orbnet_denali | 44 | -119,583.67291 | 0.383523 |
27,670 | C18H24N4O8S2 | 0 | 1 | spice | 56 | -63,068.716109 | -2.957683 |
27,671 | C14H24N4O5S3 | 0 | 1 | spice | 50 | -63,612.918104 | -4.158369 |
27,672 | C23F6H23Li1N2O2 | 0 | 1 | orbnet_denali | 57 | -47,810.373246 | -6.469957 |
27,673 | C20Cl2H14N2O1S1 | 0 | 1 | geom_orca6 | 40 | -61,875.443572 | -0.487789 |
27,674 | C13F1H13N4O1S1 | 0 | 1 | geom_orca6 | 33 | -35,241.663059 | 10.781408 |
27,675 | C2H3N2O7P1Si1 | 0 | 1 | orbnet_denali | 16 | -36,593.924708 | 14.326441 |
27,676 | C12Cl1H11N4O1S1 | 0 | 1 | geom_orca6 | 30 | -43,975.868931 | 12.411989 |
27,677 | C26F3H18N5O2S1 | 0 | 1 | orbnet_denali | 55 | -57,783.306333 | 4.985956 |
27,678 | Br1C18Cl1H21N5O5S1 | 0 | 1 | spice | 52 | -130,096.044742 | -1.359971 |
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