Time stamp: Thu Mar 11 08:55:57 2021
HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Comparison of Structures of 20 Ruthenium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 73.58 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 75.31 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1434 (JSmol) -920.1 -1026.9 41.2 30.8 (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
1435 (JSmol) 0.0 -12.2 133.1 14.7 -.- Ruthenium (Ru) (ICSD 650571) hcp
1436 (JSmol) -49.0 -27.4 95.5 90.0 Ruthenium(iii) trichloride (RuCl3) (ICSD 414040)
1437 (JSmol) -72.9 -83.9 -26.6 40.5 91.5 Ruthenium(iv) dioxide (RuO2) (ICSD 84619)
1438 (JSmol) -57.2 -178.1 55.5 95.4 Ruthenium(viii) tetroxide (RuO4) (ICSD 415303)
1439 (JSmol) -579.2 -668.1 29.8 27.6 bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) (FENDUX)
1440 (JSmol) -431.5 -318.7 17.2 22.1 bis(1,4-bis(1-Azonia-3-azacyclohexen-2-yl)benzene) hexacyano-ruthenium(ii) octahydrate (WUGSEW01)
1441 (JSmol) -175.9 -154.0 16.2 29.6 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
1442 (JSmol) -670.2 25.0 29.0 79.8 cis-Difluoro-bis(1,2-bis(dimethylphosphino)ethane)-ruthenium hydrofluoride (QIWPUH)
1443 (JSmol) -500.9 -503.2 26.9 14.6 hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
1444 (JSmol) -686.7 -712.2 27.8 23.5 hexakis(Thiourea-S)-ruthenium(ii) bis(trifluoromethanesulfonate) (SIZZAC)
1445 (JSmol) -105.1 -149.4 20.6 17.7 meso-bis(1,4,7-Trithiacyclodecane)-ruthenium(ii) diperchlorate (TAZWOG)
1446 (JSmol) -363.3 -234.7 35.8 34.5 tetrakis(Dimethylammonium) hexachloro-ruthenium(iii) chloride (ENIDAG)
1447 (JSmol) -769.2 -815.3 22.0 17.7 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) (BPYRUF10)
1448 (JSmol) -33.0 -42.3 21.7 49.6 90.3 Ruthenium(iii) tribromide (RuBr3) (ICSD 413691)
1449 (JSmol) -135.6 -59.3 15.6 30.4 tris(1-Ethyl-3-methylimidazolium) tris(mu-2-bromo)-bis(tribromo-ruthenate(iii)) (DIVGOE10)
1645 (JSmol) -1013.4 -987.3 15.1 15.1 Hexacarbonyl-ruthenium(ii) bis(hexafluoroantimonate(v)) (LARPAW)
1772 (JSmol) -456.8 -431.0 28.3 35.7 18-Crown-6 potassium tricarbonyl-tri-iodo-ruthenium (FEHGEE)
1787 (JSmol) 65.3 57.7 19.0 77.9 Iodo-di(cyclopentadienyl)-ruthenium tri-iodide (RUTCIT10)
1797 (JSmol) -566.7 83.0 6.6 10.1 trans-mer-Aqua-di-iodo-tris(1,3,5-triaza-1-methyl-7-phosphatricyclodecane-P)-ruthenium tri-iodide dihydrate (BAQFOP01)