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 16 Hafnium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.91 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
2048 (JSmol) -30.2 -11.5 17.9 14.5 Dimethylhafnocene (DMCPHF)
2049 (JSmol) 0.0 -116.4 11.2 90.9 Hafnium (Hf) (ICSD 53022) hcp
2050 (JSmol) -273.6 -276.6 -246.5 24.5 82.9 Hafnium(iv) dioxide (HfO2) (ICSD 27313)
2051 (JSmol) -175.3 -344.8 16.9 67.8 Hafnium(iv) tetrabromide (HfBr4)
2052 (JSmol) -236.7 -234.4 -343.6 37.4 67.2 Hafnium(iv) tetrachloride (HfCl4)
2053 (JSmol) -461.4 -457.0 -502.2 33.7 48.0 Hafnium(iv) tetrafluoride (HfF4)
2054 (JSmol) -658.9 -671.4 23.0 32.5 Hexamethylenediammonium hexafluoro-hafnium (RENPAB)
2055 (JSmol) -2144.7 -2103.2 17.9 54.1 Sodium tetrakis(catecholato)-hafnium(iv) hydrate (HFCATH)
2056 (JSmol) -760.0 -762.2 14.5 28.2 Tetramethylene-1,4-diammonium bis(mu-2-fluoro)-octafluoro-diaqua-di-hafnium(iv) tetrahydrate (ROLPEN)
2057 (JSmol) -838.6 -766.6 18.4 22.0 bis(Guanidinium) difluoro-(ethylenediaminotetra-acetato)-hafnium(iv) monohydrate (ZULSEE)
2058 (JSmol) -66.9 1.6 18.4 18.3 bis(N,N-(Dipyrrolyl-2-methyl)-N-methylamido)-hafnium(iv) dichloromethane solvate (LULCEA)
2059 (JSmol) -770.8 -994.9 22.4 79.6 catena-(Di-rubidium(i) bis(mu-2-fluoro)-(mu-2-oxalato)-bis(aqua-trifluro-hafnium(iv)) dihydrate) (YEWJAL)
2060 (JSmol) -519.2 -604.0 28.6 -.- tetrakis(Tetrahydroborato)-hafnium (FUZVOL)
2061 (JSmol) -315.1 -381.1 24.9 41.7 Dichloro-(bis(h4-tetramethylcyclopentadienyl)dimethylphosphonium)-hafnium iodide (ICEHED)
2062 (JSmol) -99.2 -343.0 18.4 95.0 Hafnium(iii) triiodide (HfI3)
2063 (JSmol) -99.0 -296.9 24.2 49.7 Hafnium(iv) tetraiodide (HfI4)