Time stamp: Sun Jul 12 17:28:18 2020 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

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Average unsigned error in PM7 HoF: 29.15 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 75.56 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1430  (JSmol)              -910.2    -1026.8       41.2   30.1   (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
  1431  (JSmol)     0.0       -19.8      134.2       14.8    -.-   Ruthenium (Ru) (ICSD 650571) hcp
  1432  (JSmol)   -49.0       -41.5      -27.3       51.4   89.8   Ruthenium(iii) trichloride (RuCl3) (ICSD 414040)
  1433  (JSmol)   -72.9       -84.1      -26.6       40.3   91.5   Ruthenium(iv) dioxide (RuO2) (ICSD 84619)
  1434  (JSmol)   -57.2      -155.0     -178.1       55.9   95.4   Ruthenium(viii) tetroxide (RuO4) (ICSD 415303)
  1435  (JSmol)              -575.4     -668.1       29.8   27.7   bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) (FENDUX)
  1436  (JSmol)              -420.0     -319.2       17.1   21.2   bis(1,4-bis(1-Azonia-3-azacyclohexen-2-yl)benzene) hexacyano-ruthenium(ii) octahydrate (WUGSEW01)
  1437  (JSmol)              -162.8     -153.6       16.8   29.8   catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
  1438  (JSmol)              -668.3       25.2       29.0   79.9   cis-Difluoro-bis(1,2-bis(dimethylphosphino)ethane)-ruthenium hydrofluoride (QIWPUH)
  1439  (JSmol)              -495.1     -503.2       26.9   14.5   hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
  1440  (JSmol)              -688.8     -709.9       27.9   25.9   hexakis(Thiourea-S)-ruthenium(ii) bis(trifluoromethanesulfonate) (SIZZAC)
  1441  (JSmol)               -95.4     -148.9       20.6   18.4   meso-bis(1,4,7-Trithiacyclodecane)-ruthenium(ii) diperchlorate (TAZWOG)
  1442  (JSmol)              -362.7     -235.0       36.0   34.6   tetrakis(Dimethylammonium) hexachloro-ruthenium(iii) chloride (ENIDAG)
  1443  (JSmol)              -768.3     -815.3       22.0   17.7   tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) (BPYRUF10)
  1444  (JSmol)   -33.0       -42.4       21.7       49.3   90.3   Ruthenium(iii) tribromide (RuBr3) (ICSD 413691)
  1445  (JSmol)              -135.2      -55.8       15.4   27.8   tris(1-Ethyl-3-methylimidazolium) tris(mu-2-bromo)-bis(tribromo-ruthenate(iii)) (DIVGOE10)
  1638  (JSmol)             -1013.7     -987.3       15.1   15.1   Hexacarbonyl-ruthenium(ii) bis(hexafluoroantimonate(v)) (LARPAW)
  1765  (JSmol)              -456.8     -431.0       28.3   35.9   18-Crown-6 potassium tricarbonyl-tri-iodo-ruthenium (FEHGEE)
  1780  (JSmol)                64.5       57.8       19.0   77.9   Iodo-di(cyclopentadienyl)-ruthenium tri-iodide (RUTCIT10)
  1790  (JSmol)              -567.8       83.3        6.6    9.6   trans-mer-Aqua-di-iodo-tris(1,3,5-triaza-1-methyl-7-phosphatricyclodecane-P)-ruthenium tri-iodide dihydrate (BAQFOP01)