List of reference molecules
Complete list of all used reference molecules. The tarball contains TURBOMOLE compatible xyz files for all structures. The table shows the number of unpaired electrons, the C6 coefficient when interacting with itself (C6aa), and the coordination number of the heavy atom(s) in the respective compound.
Download a tarball of all structures
| Compound | No. of unpaired electrons | C6aa | CN |
|---|---|---|---|
| h2 | 0 | 3.0267 | 0.91180 |
| h | 1 | 7.5916 | 0.00000 |
| he | 0 | 1.5583 | 0.00000 |
| li | 1 | 1163.4454 | 0.00000 |
| lih | 0 | 85.3197 | 0.98650 |
| be | 0 | 257.4863 | 0.00000 |
| beh | 1 | 135.8445 | 0.98080 |
| beh2 | 0 | 55.1364 | 1.96970 |
| b | 1 | 107.1777 | 0.00000 |
| bh | 2 | 75.3686 | 0.97060 |
| bh2 | 1 | 53.1128 | 1.94410 |
| bh3 | 0 | 31.4436 | 2.91280 |
| b2h6 | 0 | 28.0315 | 4.58560 |
| c | 2 | 49.1130 | 0.00000 |
| ch | 1 | 43.2452 | 0.98680 |
| c2h2 | 0 | 29.3602 | 1.99850 |
| c2h4 | 0 | 25.7809 | 2.99870 |
| c2h6 | 0 | 18.2067 | 3.98440 |
| n | 3 | 25.2685 | 0.00000 |
| nh | 2 | 22.1241 | 0.99440 |
| n2h2 | 0 | 19.6768 | 2.01430 |
| nh3 | 0 | 15.5817 | 2.99030 |
| o | 2 | 15.5059 | 0.00000 |
| oh | 1 | 12.8161 | 0.99250 |
| oh2 | 0 | 10.3708 | 1.98870 |
| f | 1 | 9.6916 | 0.00000 |
| fh | 0 | 7.1341 | 0.99820 |
| ne | 0 | 6.2896 | 0.00000 |
| na | 1 | 1608.0286 | 0.00000 |
| nah | 0 | 186.1052 | 0.96840 |
| mg | 0 | 683.3758 | 0.00000 |
| mgh | 1 | 451.2708 | 0.96280 |
| mgh2 | 0 | 175.5616 | 1.94960 |
| al | 1 | 540.5406 | 0.00000 |
| alh | 2 | 437.7575 | 0.96480 |
| alh2 | 1 | 256.7497 | 1.93110 |
| alh3 | 0 | 153.5945 | 2.91460 |
| si | 2 | 317.8574 | 0.00000 |
| sih | 1 | 270.2650 | 0.95070 |
| sih2 | 2 | 233.1254 | 1.94350 |
| si2h4 | 0 | 221.5046 | 2.94070 |
| si2h6 | 0 | 149.7734 | 3.86770 |
| p | 3 | 191.6887 | 0.00000 |
| ph | 2 | 180.6238 | 0.99470 |
| p2h2 | 0 | 175.5534 | 2.01020 |
| ph3 | 0 | 151.6886 | 2.98590 |
| s | 2 | 134.0066 | 0.00000 |
| sh | 1 | 130.9965 | 0.99480 |
| sh2 | 0 | 125.8109 | 1.99030 |
| cl | 1 | 92.3460 | 0.00000 |
| clh | 0 | 90.3985 | 0.99720 |
| ar | 0 | 64.6462 | 0.00000 |
| k | 1 | 4983.5009 | 0.00000 |
| k2h | 0 | 338.0207 | 0.97670 |
| ca | 0 | 2352.6862 | 0.00000 |
| cah | 1 | 1525.1891 | 0.98310 |
| cah2 | 0 | 343.3343 | 1.93490 |
| sc | 1 | 1702.6213 | 0.00000 |
| sch2 | 1 | 324.5068 | 1.86270 |
| sch3 | 0 | 313.9846 | 2.89990 |
| ti | 2 | 1361.9185 | 0.00000 |
| tih2 | 2 | 301.9988 | 1.82990 |
| tih4 | 0 | 321.5890 | 3.86750 |
| v | 3 | 1116.0984 | 0.00000 |
| vh2 | 3 | 290.1436 | 1.91380 |
| vh3 | 2 | 269.3349 | 2.91100 |
| cr | 6 | 690.7425 | 0.00000 |
| crh2 | 4 | 285.6905 | 1.82690 |
| crh2 | 0 | 153.3435 | 10.61910 |
| mn | 5 | 802.7484 | 0.00000 |
| mnh2 | 5 | 239.5554 | 1.64060 |
| mnh | 0 | 113.8463 | 9.88490 |
| fe | 4 | 491.3349 | 0.00000 |
| feh2 | 4 | 204.9925 | 1.64830 |
| fe | 0 | 109.5041 | 9.13760 |
| co | 3 | 532.7794 | 0.00000 |
| coh2 | 3 | 186.5462 | 1.71490 |
| coh3 | 0 | 148.0657 | 2.92630 |
| coh9 | 0 | 118.2863 | 7.77850 |
| ni | 2 | 574.7436 | 0.00000 |
| nih2 | 2 | 178.3311 | 1.79370 |
| nih8 | 0 | 128.7820 | 6.54580 |
| nih8 | 0 | 141.8763 | 6.29180 |
| cu | 1 | 337.1808 | 0.00000 |
| cuh | 0 | 174.9969 | 0.95760 |
| zn | 0 | 340.5213 | 0.00000 |
| znh2 | 0 | 153.4528 | 1.94190 |
| ga | 1 | 483.7516 | 0.00000 |
| gah | 2 | 421.6497 | 0.96010 |
| gah2 | 1 | 257.8727 | 1.93150 |
| gah3 | 0 | 172.3153 | 2.92330 |
| ge | 2 | 363.5474 | 0.00000 |
| geh | 1 | 316.8521 | 0.94340 |
| geh2 | 2 | 286.6545 | 1.94470 |
| geh3 | 1 | 229.9498 | 2.91860 |
| geh4 | 0 | 180.2912 | 3.89720 |
| as | 3 | 262.9498 | 0.00000 |
| ash | 2 | 254.1924 | 0.98890 |
| ash2 | 1 | 241.2494 | 1.97930 |
| ash3 | 0 | 224.2851 | 2.97090 |
| se | 2 | 213.6738 | 0.00000 |
| seh | 1 | 213.7862 | 0.99010 |
| seh2 | 0 | 210.5231 | 1.98120 |
| br | 1 | 167.1297 | 0.00000 |
| brh | 0 | 169.2375 | 0.99740 |
| kr | 0 | 130.4017 | 0.00000 |
| rb | 1 | 6138.7755 | 0.00000 |
| rbh | 0 | 476.2591 | 0.97380 |
| sr | 0 | 3381.3672 | 0.00000 |
| srh | 1 | 2312.6602 | 0.98010 |
| srh2 | 0 | 491.7448 | 1.91430 |
| y | 1 | 2365.8925 | 0.00000 |
| yh2 | 1 | 1132.2983 | 1.91530 |
| yh3 | 0 | 451.0845 | 2.89030 |
| zr | 2 | 1822.7181 | 0.00000 |
| zrh2 | 2 | 568.6789 | 1.93550 |
| zrh4 | 0 | 458.6896 | 3.91060 |
| nb | 3 | 1475.2500 | 0.00000 |
| nbh2 | 3 | 580.5824 | 1.95450 |
| nbh3 | 2 | 428.8962 | 2.92250 |
| mo | 6 | 845.8972 | 0.00000 |
| moh2 | 4 | 502.0073 | 1.94200 |
| moh2 | 0 | 337.1075 | 11.05560 |
| tc | 5 | 1067.0169 | 0.00000 |
| tch2 | 5 | 649.7143 | 1.66820 |
| tch | 0 | 265.8654 | 9.54020 |
| ru | 4 | 598.1988 | 0.00000 |
| ruh2 | 4 | 379.2655 | 1.85840 |
| ru | 0 | 239.0071 | 8.88950 |
| rh | 3 | 713.9427 | 0.00000 |
| rhh2 | 3 | 332.2425 | 1.90030 |
| rhh3 | 0 | 244.6586 | 2.96960 |
| pd | 2 | 608.5041 | 0.00000 |
| pdh2 | 2 | 286.9519 | 1.86300 |
| pdh8 | 0 | 265.8746 | 5.70950 |
| ag | 1 | 426.7450 | 0.00000 |
| agh | 0 | 268.6130 | 0.96790 |
| cd | 0 | 468.1900 | 0.00000 |
| cdh2 | 0 | 263.4508 | 1.95390 |
| in | 1 | 757.7397 | 0.00000 |
| inh | 2 | 678.9920 | 0.96330 |
| inh2 | 1 | 427.9140 | 1.93780 |
| inh3 | 0 | 310.8315 | 2.93530 |
| sn | 2 | 627.5677 | 0.00000 |
| snh | 1 | 542.0439 | 0.95140 |
| snh2 | 2 | 505.4148 | 1.95050 |
| snh3 | 1 | 409.1453 | 2.92590 |
| snh4 | 0 | 336.1020 | 3.91230 |
| sb | 3 | 492.9379 | 0.00000 |
| sbh | 2 | 473.4703 | 0.97490 |
| sbh2 | 1 | 448.0573 | 1.95230 |
| sbh3 | 0 | 417.3790 | 2.93150 |
| te | 2 | 425.5355 | 0.00000 |
| teh | 1 | 425.1015 | 0.98110 |
| teh2 | 0 | 418.5789 | 1.96390 |
| i | 1 | 351.9667 | 0.00000 |
| ih | 0 | 358.4995 | 0.99680 |
| xe | 0 | 290.2223 | 0.00000 |
| cs | 1 | 9330.7294 | 0.00000 |
| csh | 0 | 649.0924 | 0.99090 |
| ba | 0 | 5726.9887 | 0.00000 |
| bah | 1 | 4171.7842 | 0.97970 |
| bah2 | 0 | 716.5475 | 1.84670 |
| la | 1 | 3990.6172 | 0.00000 |
| lah2 | 1 | 1850.0003 | 1.93730 |
| lah3 | 0 | 766.0202 | 2.91750 |
| ceh3 | 1 | 688.0353 | 2.79910 |
| pr | 3 | 4342.2386 | 0.00000 |
| prh3 | 2 | 647.0250 | 2.94250 |
| nd | 4 | 3924.4211 | 0.00000 |
| ndh3 | 3 | 620.5206 | 2.94550 |
| pm | 5 | 3710.9375 | 0.00000 |
| pmh3 | 4 | 581.7435 | 2.94130 |
| sm | 6 | 3522.0508 | 0.00000 |
| smh3 | 5 | 587.7891 | 2.93000 |
| eu | 7 | 3358.3122 | 0.00000 |
| euh2 | 7 | 549.0281 | 1.82860 |
| gd | 8 | 1891.6719 | 0.00000 |
| gdh3 | 7 | 595.3628 | 2.87320 |
| tb | 7 | 2851.6677 | 0.00000 |
| tbh3 | 6 | 524.9195 | 2.90860 |
| dy | 6 | 2617.3310 | 0.00000 |
| dyh3 | 5 | 544.4356 | 2.89650 |
| ho | 3 | 2664.1668 | 0.00000 |
| hoh3 | 4 | 472.7950 | 2.92420 |
| er | 2 | 2545.1713 | 0.00000 |
| erh3 | 3 | 446.2314 | 2.92820 |
| tm | 1 | 2437.4539 | 0.00000 |
| tmh3 | 2 | 440.5228 | 2.92460 |
| yb | 0 | 2390.1227 | 0.00000 |
| ybh3 | 1 | 487.0753 | 2.84820 |
| lu | 1 | 1597.4796 | 0.00000 |
| luh3 | 0 | 411.5665 | 2.92190 |
| hf | 2 | 1441.2394 | 0.00000 |
| hfh2 | 2 | 780.3872 | 1.92540 |
| hfh4 | 0 | 420.9766 | 3.88400 |
| ta | 3 | 1163.8241 | 0.00000 |
| tah2 | 3 | 659.7501 | 1.94590 |
| tah3 | 2 | 458.7677 | 2.89880 |
| w | 4 | 814.3622 | 0.00000 |
| wh2 | 4 | 543.4036 | 1.92920 |
| wh2 | 0 | 398.0973 | 10.91530 |
| re | 5 | 836.3310 | 0.00000 |
| reh2 | 5 | 561.4338 | 1.81040 |
| reh | 0 | 332.1448 | 9.80540 |
| os | 4 | 678.5278 | 0.00000 |
| osh2 | 4 | 426.1903 | 1.88580 |
| os | 0 | 297.8338 | 9.15270 |
| ir | 3 | 566.0660 | 0.00000 |
| irh2 | 3 | 378.4939 | 1.86480 |
| irh3 | 0 | 305.5258 | 2.94240 |
| pt | 2 | 391.1448 | 0.00000 |
| pth2 | 2 | 346.3610 | 1.91880 |
| pth8 | 0 | 336.8727 | 6.66690 |
| au | 1 | 342.3526 | 0.00000 |
| auh | 0 | 317.1561 | 0.98460 |
| hg | 0 | 362.0755 | 0.00000 |
| hgh2 | 0 | 298.8616 | 1.98960 |
| tl | 1 | 792.2378 | 0.00000 |
| tlh | 2 | 778.6188 | 0.92670 |
| tlh2 | 1 | 487.7418 | 1.93020 |
| tlh3 | 0 | 389.6069 | 2.94200 |
| pb | 2 | 738.8156 | 0.00000 |
| pbh | 1 | 632.9991 | 0.93830 |
| pbh2 | 0 | 544.4563 | 1.93560 |
| pbh3 | 1 | 524.1840 | 2.90810 |
| pbh4 | 0 | 455.2854 | 3.90980 |
| bi | 3 | 617.5296 | 0.00000 |
| bih | 2 | 594.0457 | 0.98200 |
| bih2 | 1 | 566.0497 | 1.96550 |
| bih3 | 0 | 533.8810 | 2.95000 |
| po | 2 | 562.6011 | 0.00000 |
| poh | 1 | 563.2463 | 0.98150 |
| poh2 | 0 | 558.9712 | 1.96390 |
| at | 1 | 483.6536 | 0.00000 |
| ath | 0 | 495.4474 | 0.99540 |
| rn | 0 | 412.8275 | 0.00000 |
| fr | 1 | 7314.7398 | 0.00000 |
| frh | 0 | 822.0482 | 0.97050 |
| ra | 0 | 5305.4399 | 0.00000 |
| rah | 1 | 3787.5943 | 0.96620 |
| rah2 | 0 | 867.5584 | 1.80750 |
| ac | 1 | 3799.6565 | 0.00000 |
| ach3 | 0 | 906.0448 | 2.90700 |
| th | 2 | 2847.2704 | 0.00000 |
| thh3 | 1 | 1224.5933 | 2.88440 |
| pa | 3 | 2908.9206 | 0.00000 |
| pah3 | 2 | 980.3758 | 2.87380 |
| u | 4 | 2721.5209 | 0.00000 |
| uh3 | 3 | 753.8617 | 2.88780 |
| np | 5 | 3032.9760 | 0.00000 |
| nph3 | 4 | 698.1644 | 2.90950 |
| pu | 6 | 2815.2366 | 0.00000 |
| puh2 | 6 | 1051.2468 | 1.92090 |