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 16 Hafnium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 20.87 kcal/mol, for 4 solids
Average unsigned error in PM6-D3H4 HoF: 72.81 kcal/mol, for 4 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2040  (JSmol)               -30.7      -11.5       17.9   14.5   Dimethylhafnocene (DMCPHF)
  2041  (JSmol)     0.0       -74.0     -116.4       11.1   90.9   Hafnium (Hf) (ICSD 53022) hcp
  2042  (JSmol)  -273.6      -276.3     -246.5       24.5   82.9   Hafnium(iv) dioxide (HfO2) (ICSD 27313)
  2043  (JSmol)              -174.0     -344.8       17.0   67.8   Hafnium(iv) tetrabromide (HfBr4)
  2044  (JSmol)  -236.7      -234.2     -343.6       37.4   67.2   Hafnium(iv) tetrachloride (HfCl4)
  2045  (JSmol)  -461.4      -457.1     -502.2       33.7   48.0   Hafnium(iv) tetrafluoride (HfF4)
  2046  (JSmol)              -655.5     -675.7       22.7   31.6   Hexamethylenediammonium hexafluoro-hafnium (RENPAB)
  2047  (JSmol)             -2148.0    -2099.6       17.9   53.7   Sodium tetrakis(catecholato)-hafnium(iv) hydrate (HFCATH)
  2048  (JSmol)              -759.7     -761.6       14.4   26.0   Tetramethylene-1,4-diammonium bis(mu-2-fluoro)-octafluoro-diaqua-di-hafnium(iv) tetrahydrate (ROLPEN)
  2049  (JSmol)              -833.7     -770.1       18.4   23.3   bis(Guanidinium) difluoro-(ethylenediaminotetra-acetato)-hafnium(iv) monohydrate (ZULSEE)
  2050  (JSmol)               -60.8        2.3       18.4   18.0   bis(N,N-(Dipyrrolyl-2-methyl)-N-methylamido)-hafnium(iv) dichloromethane solvate (LULCEA)
  2051  (JSmol)              -769.7     -995.1       22.4   79.6   catena-(Di-rubidium(i) bis(mu-2-fluoro)-(mu-2-oxalato)-bis(aqua-trifluro-hafnium(iv)) dihydrate) (YEWJAL)
  2052  (JSmol)              -518.9     -596.3       28.6    -.-   tetrakis(Tetrahydroborato)-hafnium (FUZVOL)
  2053  (JSmol)              -314.4     -370.9       24.9   37.6   Dichloro-(bis(h4-tetramethylcyclopentadienyl)dimethylphosphonium)-hafnium iodide (ICEHED)
  2054  (JSmol)              -101.0     -343.0       18.0   95.0   Hafnium(iii) triiodide (HfI3)
  2055  (JSmol)               -98.9     -296.8       24.4   49.7   Hafnium(iv) tetraiodide (HfI4)