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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 14.89 kcal/mol, for 5 solids
Average unsigned error in PM6 HoF: 78.10 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1364 (JSmol) 0.0 -18.2 166.6 16.0 97.8 Ruthenium (Ru) (ICSD 650571) hcp
1365 (JSmol) -72.9 -81.4 -14.5 38.4 88.8 Ruthenium(iv) dioxide (RuO2) (ICSD 84619)
1366 (JSmol) -57.2 -83.8 -112.9 16.9 89.7 Ruthenium(viii) tetroxide (RuO4) (ICSD 415303)
1367 (JSmol) -361.3 -254.5 12.8 21.5 bis(1,4-bis(1-Azonia-3-azacyclohexen-2-yl)benzene) hexacyano-ruthenium(ii) octahydrate (WUGSEW01)
1368 (JSmol) -767.1 -763.9 19.5 17.7 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) (BPYRUF10)
1369 (JSmol) -668.3 -34.8 33.6 79.0 cis-Difluoro-bis(1,2-bis(dimethylphosphino)ethane)-ruthenium hydrofluoride (QIWPUH)
1370 (JSmol) -491.6 -450.8 17.0 14.9 hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
1371 (JSmol) -896.1 -1014.2 28.9 30.1 (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
1372 (JSmol) -570.6 -660.1 16.1 27.2 bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) (FENDUX)
1373 (JSmol) -638.0 -661.8 20.3 20.5 hexakis(Thiourea-S)-ruthenium(ii) bis(trifluoromethanesulfonate) (SIZZAC)
1374 (JSmol) -98.0 -138.4 16.8 16.8 meso-bis(1,4,7-Trithiacyclodecane)-ruthenium(ii) diperchlorate (TAZWOG)
1375 (JSmol) -49.0 -38.5 -16.2 51.4 88.4 Ruthenium(iii) trichloride (RuCl3) (ICSD 414040)
1376 (JSmol) -360.7 -227.9 33.7 24.1 tetrakis(Dimethylammonium) hexachloro-ruthenium(iii) chloride (ENIDAG)
1377 (JSmol) -175.1 -304.8 16.5 86.0 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
1378 (JSmol) -33.0 -43.7 44.0 55.7 80.9 Ruthenium(iii) tribromide (RuBr3) (ICSD 413691)
1379 (JSmol) -132.3 -37.6 17.1 27.8 tris(1-Ethyl-3-methylimidazolium) tris(mu-2-bromo)-bis(tribromo-ruthenate(iii)) (DIVGOE10)
1572 (JSmol) -1005.7 -962.2 18.9 14.7 Hexacarbonyl-ruthenium(ii) bis(hexafluoroantimonate(v)) (LARPAW)
1699 (JSmol) -450.9 -425.4 29.7 35.6 18-Crown-6 potassium tricarbonyl-tri-iodo-ruthenium (FEHGEE)
1714 (JSmol) 64.8 66.6 19.0 77.9 Iodo-di(cyclopentadienyl)-ruthenium tri-iodide (RUTCIT10)
1724 (JSmol) -563.4 104.6 8.9 9.7 trans-mer-Aqua-di-iodo-tris(1,3,5-triaza-1-methyl-7-phosphatricyclodecane-P)-ruthenium tri-iodide dihydrate (BAQFOP01)