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 17 Rhodium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 19.04 kcal/mol, for 3 solids
Average unsigned error in PM6-D3H4 HoF: 448.95 kcal/mol, for 3 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1446  (JSmol)     0.0         5.7     -108.6       47.5   58.0   Rhodium (Rh) (ICSD 52064) fcc
  1447  (JSmol)               -21.9     -554.6       39.9   80.3   Rhodium(V) pentafluoride (RhF5) (ICSD 10173)
  1448  (JSmol)   -71.5       -28.2       71.5       29.4   62.8   Rhodium(iii) trichloride (RhCl3) (ICSD 25764)
  1449  (JSmol)                 6.6        -.-       18.2    -.-   Rhodium(iii) trifluoride (RhF3) (ICSD 62262)
  1450  (JSmol)                -4.7     -511.4       44.3   91.0   Rhodium(vi) hexafluoride (RhF6) (ICSD 1300606)
  1451  (JSmol)              -257.6     -137.7       30.2   37.8   bis(Dimethylglyoximato)diammine-rhodium(iii) bis(dimethylglyoximato) dichloro-rhodium(iii) tetrahydrate (ACGXRH)
  1452  (JSmol)              -928.8     -714.3       25.1   25.8   bis(mu-2-Hydroxo)-octa-aqua-di-rhodium(iii) tetrakis(mesitylsulfonate) octahydrate (VIPHAD01)
  1453  (JSmol)              -375.9     -112.0       47.2   35.4   tris(Guanidinium) hexachloro-rhodium(iii) monohydrate (NAMLES)
  1454  (JSmol)                 6.5      103.1       13.6   58.1   Rhodium(iii) tribromide (RhBr3) (ICSD 28245)
  1455  (JSmol)              -157.3     -114.9       19.7   41.2   tris((+-)-2,3-Butanediamine)-rhodium(iii) tribromide (CIFPOW)
  1456  (JSmol)              -261.5     -632.6       20.8   86.6   bis(1,2-Diammonioethane) hexabromo-rhodium(iii) bromide monohydrate (ZOKHEM)
  1457  (JSmol)   -82.0       -90.2    -1177.2       20.7   95.5   Rhodium(iii) oxide (Rh2O3) (ICSD 108941)
  1458  (JSmol)                97.0      -20.9       24.9   74.3   Tetrathiacyclotetradecane-S,S',S'',S''')-rhodium(i) chloride acetonitrile solvate (DAHHEZ)
  1459  (JSmol)              -396.3     -201.3       15.4   66.7   tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroborate (ASUKOO)
  1460  (JSmol)                52.5       51.0       17.9   89.9   Bromo-methyl-bis(carbonyl-cyclopentadienyl-rhodium) (MLDRHB10)
  1766  (JSmol)                40.4       36.5       44.8   97.3   Rhodium(iii) triiodide (RhI3) (ICSD 541773)
  1781  (JSmol)              -105.0      -35.7       14.7   46.0   Tetra-n-propylammonium dicarbonyl-tetraiodo-rhodium(iii) (PRAIRH)