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 |
|---|---|---|---|---|---|---|---|
27,279 | C15H23N7O7 | 0 | 1 | spice | 52 | -40,692.54793 | -0.54841 |
27,280 | C18H29N7O5S1 | 0 | 1 | spice | 60 | -50,641.657617 | -2.928649 |
27,281 | C18F3H24N5O10P2 | 0 | 1 | spice | 62 | -73,717.272419 | -3.110151 |
27,282 | Cl1I2N1O2S3 | 0 | 1 | orbnet_denali | 9 | -66,812.248077 | -0.859901 |
27,283 | C14H11O2P1 | 0 | 1 | orbnet_denali | 28 | -28,081.073918 | 0.54045 |
27,284 | Br1C12H17N2O3 | 0 | 1 | spice | 35 | -91,885.917876 | -2.05535 |
27,285 | C23Cl1F1H16N2O3S2 | 0 | 1 | orbnet_denali | 48 | -70,141.535422 | 2.313164 |
27,286 | C14F3H11N4O2S2 | 0 | 1 | orbnet_denali | 36 | -54,574.305813 | 0.699377 |
27,287 | C2Cl1F3H2S3 | 0 | 1 | ani2x | 11 | -55,286.398951 | -1.095204 |
27,288 | C20Cl2H28N6O2 | 0 | 1 | spice | 58 | -59,277.006018 | -3.915104 |
27,289 | C15H17I1O2S1 | 0 | 1 | orbnet_denali | 36 | -38,861.641748 | -3.022537 |
27,290 | C18Cl1H14N5O3 | 0 | 1 | geom_orca6 | 41 | -45,005.430312 | 4.764429 |
27,291 | C13F3H24N3O5S1Si1 | 0 | 1 | orbnet_denali | 50 | -55,425.752852 | 18.441858 |
27,292 | C23Cl1H14N1O1 | 0 | 1 | orbnet_denali | 40 | -40,138.943533 | -0.108695 |
27,293 | C19Cl1H17N6O3S3 | 0 | 1 | orbnet_denali | 49 | -80,086.809023 | 3.596825 |
27,294 | Br1C16Cl1H17N1O1 | 0 | 1 | orbnet_denali | 37 | -102,969.417512 | -0.529289 |
27,295 | Br1C24H41N2 | 0 | 1 | orbnet_denali | 68 | -98,574.035772 | -4.125023 |
27,296 | Br1C13F3H11N3O2 | 0 | 1 | geom_orca6 | 33 | -100,420.5044 | -0.606414 |
27,297 | C22F6H25N2P1 | 0 | 1 | orbnet_denali | 56 | -51,799.348866 | -7.407399 |
27,298 | C10H11N3S3 | 0 | 1 | geom_orca6 | 27 | -47,512.05407 | 11.248555 |
27,299 | C15Cl3H11N4 | 0 | 1 | geom_orca6 | 33 | -59,248.397538 | 13.299459 |
27,300 | C25Cl1H28N7O3 | 0 | 1 | spice | 64 | -55,476.579423 | -1.788594 |
27,301 | C4H44N4O23 | 0 | 1 | spice | 75 | -57,912.659633 | -1.326723 |
27,302 | C17H21N6O6P1 | 0 | 1 | orbnet_denali | 51 | -48,485.51291 | 0.831075 |
27,303 | Br1C12H12N5O1S1 | 0 | 1 | geom_orca6 | 32 | -103,013.316161 | 1.352683 |
27,304 | C14F1H25N6O5 | 0 | 1 | spice | 51 | -36,820.218266 | -2.012562 |
27,305 | C18F3H13N2O1S1 | 0 | 1 | geom_orca6 | 38 | -42,878.916578 | 13.194897 |
27,306 | C26Cl1H16Li2N1O7 | 0 | 1 | orbnet_denali | 53 | -55,977.227181 | -5.714377 |
27,307 | C23H23N3O9 | 0 | 1 | spice | 58 | -47,119.310507 | 3.81655 |
27,308 | C23Cl1H35N2O8S1 | 0 | 1 | orbnet_denali | 70 | -67,132.628803 | 1.185687 |
27,309 | C14H32N3O6P1 | 0 | 1 | spice | 56 | -41,083.917519 | -4.633464 |
27,310 | C25F1H18N3O6S1 | 0 | 1 | orbnet_denali | 54 | -56,521.99042 | 4.604978 |
27,311 | C19F1H22N7O4 | 0 | 1 | spice | 53 | -41,400.504287 | -1.724182 |
27,312 | C15H26N2O11P2 | 0 | 1 | spice | 56 | -60,061.689324 | -2.618957 |
27,313 | C16H25N7O8S1 | 0 | 1 | orbnet_denali | 57 | -54,638.272523 | 5.487518 |
27,314 | C13H7N1O1S1 | 0 | 1 | orbnet_denali | 23 | -27,967.058165 | 0.948983 |
27,315 | C11F2H15N1O5 | 0 | 1 | orbnet_denali | 34 | -28,811.913599 | 0.322875 |
27,316 | C19F3H16N5O2 | 0 | 1 | geom_orca6 | 45 | -39,659.761951 | 1.535733 |
27,317 | Br1C16H14N5 | 0 | 1 | geom_orca6 | 36 | -94,311.731337 | 0.884375 |
27,318 | C1H9O11P1S1Si1 | 0 | 1 | orbnet_denali | 24 | -51,703.044483 | 8.934023 |
27,319 | C1F5H6N3O5S1Si2 | 0 | 1 | orbnet_denali | 23 | -56,011.52801 | 14.685955 |
27,320 | C18H33N7O6S3 | 0 | 1 | orbnet_denali | 67 | -74,420.203613 | -0.030266 |
27,321 | C10H17N5O6S1 | 0 | 1 | orbnet_denali | 39 | -41,218.227972 | -1.565872 |
27,322 | C28H38N2O4S1 | 0 | 1 | orbnet_denali | 73 | -51,657.17174 | -2.906383 |
27,323 | C29H34N2O3S2 | 0 | 1 | orbnet_denali | 70 | -61,416.961569 | -2.265903 |
27,324 | C14Cl1H8N1O4S1 | 0 | 1 | orbnet_denali | 29 | -47,682.441658 | 4.236878 |
27,325 | C26F3H32Li1N2O2 | 0 | 1 | orbnet_denali | 66 | -42,914.566431 | -7.455784 |
27,326 | C7Cl1H13N2S2 | 0 | 1 | ani2x | 25 | -44,640.982468 | -0.262624 |
27,327 | C12F3H13N2O6S1 | 0 | 1 | geom_orca6 | 37 | -46,908.172883 | -0.299582 |
27,328 | C14Cl1F3H9N5O1 | 0 | 1 | geom_orca6 | 33 | -44,837.383733 | 0.830025 |
27,329 | C25H29N5S1 | 0 | 1 | orbnet_denali | 60 | -44,675.587373 | 3.70303 |
27,330 | Br2C2F1H1I1N1O3S4 | 0 | 1 | orbnet_denali | 15 | -203,960.732138 | 3.997037 |
27,331 | C12Cl2H12N6 | 0 | 1 | orbnet_denali | 32 | -46,623.639138 | 1.090385 |
27,332 | C7F1H14N1S3 | 0 | 1 | ani2x | 26 | -44,195.283529 | 0.9473 |
27,333 | C10H23N7O2 | 0 | 1 | spice | 42 | -25,269.198849 | -1.763433 |
27,334 | C14F1H22N3O11P2 | 0 | 1 | spice | 53 | -63,166.740701 | -0.957871 |
27,335 | C26H32N2O1 | 0 | 1 | geom_orca6 | 61 | -32,483.847161 | 22.107704 |
27,336 | C27Cl1F1H25N3O3 | 0 | 1 | spice | 60 | -54,259.440821 | -2.575412 |
27,337 | C18H11I1N2O1 | 0 | 1 | orbnet_denali | 33 | -31,969.699618 | 2.766854 |
27,338 | C12H19N3O6S1 | 0 | 1 | spice | 41 | -40,342.976999 | -0.883709 |
27,339 | C28Cl2H26N6O1 | 0 | 1 | orbnet_denali | 63 | -65,490.356202 | 0.352395 |
27,340 | C2H7N7O3 | 0 | 1 | ani2x | 19 | -18,752.000704 | 10.320254 |
27,341 | C12H11N1O4S3 | 0 | 1 | geom_orca6 | 31 | -54,795.008971 | 12.776667 |
27,342 | Br2C12H8O2 | 0 | 1 | orbnet_denali | 24 | -156,752.669476 | 1.139263 |
27,343 | C25F6H25N3O5S1 | 0 | 1 | orbnet_denali | 65 | -68,178.304395 | -0.932738 |
27,344 | C18F5H15O3 | 0 | 1 | geom_orca6 | 41 | -38,639.938394 | -1.440701 |
27,345 | C15Cl1F3H11N3O2S1 | 0 | 1 | geom_orca6 | 36 | -55,797.463127 | 11.67057 |
27,346 | C21Cl4H26N1O7P1 | 0 | 1 | orbnet_denali | 60 | -97,401.864414 | -2.203041 |
27,347 | C19Cl2H23N3O7 | 0 | 1 | spice | 54 | -63,926.119055 | -2.568187 |
27,348 | C27Cl1H27O7 | 0 | 1 | orbnet_denali | 62 | -55,292.577116 | -1.376771 |
27,349 | C17Cl1F1H13N3O3S2 | 0 | 1 | geom_orca6 | 40 | -65,363.407794 | -0.038106 |
27,350 | C14Cl1F3H9N5O1 | 0 | 1 | geom_orca6 | 33 | -44,820.659068 | 17.55469 |
27,351 | C25H34I1N1O5 | 0 | 1 | orbnet_denali | 66 | -46,303.052306 | -2.50632 |
27,352 | C28Cl1F7H15N5O2 | 0 | 1 | orbnet_denali | 58 | -72,368.082146 | 3.383402 |
27,353 | C15Cl1H24N5O3 | 0 | 1 | spice | 48 | -42,059.988775 | -1.565134 |
27,354 | C17F2H17N5O3 | 0 | 1 | geom_orca6 | 44 | -36,912.519918 | 20.826913 |
27,355 | C8Cl1H3I1N1O2 | 0 | 1 | orbnet_denali | 16 | -34,552.65978 | 0.00917 |
27,356 | C16Cl3H11N4S1 | 0 | 1 | geom_orca6 | 35 | -71,120.651706 | 13.112749 |
27,357 | C14H14K2N5O5P1 | 0 | 1 | orbnet_denali | 41 | -74,375.938288 | -5.945596 |
27,358 | C15Cl2H10N2O2S2 | 0 | 1 | geom_orca6 | 33 | -69,494.512374 | 13.388612 |
27,359 | C21Cl2H13N3O2 | 0 | 1 | orbnet_denali | 41 | -55,598.589977 | 0.823261 |
27,360 | C27F1H36N3O5 | 0 | 1 | orbnet_denali | 72 | -46,003.954675 | 1.812593 |
27,361 | C15H17N2O2P1 | 0 | 1 | orbnet_denali | 37 | -32,196.422751 | -0.971699 |
27,362 | C5F2H11N3O2S1 | 0 | 1 | ani2x | 24 | -30,192.981564 | 4.880943 |
27,363 | C4Cl1H9N2O8S2 | 0 | 1 | orbnet_denali | 26 | -57,835.734746 | 11.597214 |
27,364 | C14Cl1H11 | 0 | 1 | orbnet_denali | 26 | -27,217.353792 | 0.921059 |
27,365 | C8Cl2F6H14N2O4S3 | 0 | 1 | orbnet_denali | 39 | -93,544.529815 | 1.57913 |
27,366 | C2H3N7O3 | 0 | 1 | ani2x | 15 | -18,691.845448 | 6.587337 |
27,367 | C15F1H11O1 | 0 | 1 | orbnet_denali | 28 | -20,498.10789 | 0.135398 |
27,368 | C11F2H13N1S1 | 0 | 1 | geom_orca6 | 28 | -29,367.476157 | 8.974959 |
27,369 | Br1C11F6H15N4O6S2 | 0 | 1 | orbnet_denali | 45 | -137,908.004398 | 4.710062 |
27,370 | C16H26O2S1 | 0 | 1 | orbnet_denali | 45 | -31,943.969662 | -3.673479 |
27,371 | C16F2H9N1O3 | 0 | 1 | geom_orca6 | 31 | -29,790.414687 | 16.310791 |
27,372 | Br4C21H20N4O4 | 0 | 1 | spice | 53 | -316,423.25907 | -1.563787 |
27,373 | C24H15N7O1 | 0 | 1 | geom_orca6 | 47 | -37,609.691535 | 2.512367 |
27,374 | C9Cl1F3H9N3O1 | 0 | 1 | geom_orca6 | 26 | -36,671.651333 | -0.097374 |
27,375 | Br2C18H11N1O5 | 0 | 1 | geom_orca6 | 37 | -170,639.381095 | 18.994055 |
27,376 | C23Cl1H34N3O5S2 | 0 | 1 | orbnet_denali | 68 | -73,300.67384 | -0.754419 |
27,377 | C14F1H13N2S2 | 0 | 1 | geom_orca6 | 32 | -42,097.588825 | -1.666459 |
27,378 | C26H26Mg1N4O11 | 0 | 1 | orbnet_denali | 68 | -61,309.918685 | 0.14678 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.