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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.23 kcal/mol, for 4 solids
Average unsigned error in PM6 HoF: 70.08 kcal/mol, for 4 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1971 (JSmol) 0.0 -115.3 11.0 90.6 Hafnium (Hf) (ICSD 53022) hcp
1972 (JSmol) -518.5 -804.5 28.4 96.1 tetrakis(Tetrahydroborato)-hafnium (FUZVOL)
1973 (JSmol) -35.1 -3.5 12.4 14.0 Dimethylhafnocene (DMCPHF)
1974 (JSmol) -273.6 -273.9 -244.4 17.1 82.9 Hafnium(iv) dioxide (HfO2) (ICSD 27313)
1975 (JSmol) -809.6 -739.0 13.3 20.8 bis(Guanidinium) difluoro-(ethylenediaminotetra-acetato)-hafnium(iv) monohydrate (ZULSEE)
1976 (JSmol) -461.4 -457.2 -496.9 32.5 48.3 Hafnium(iv) tetrafluoride (HfF4)
1977 (JSmol) -758.2 -754.8 15.2 24.3 Tetramethylene-1,4-diammonium bis(mu-2-fluoro)-octafluoro-diaqua-di-hafnium(iv) tetrahydrate (ROLPEN)
1978 (JSmol) -657.9 -676.1 23.6 25.6 Hexamethylenediammonium hexafluoro-hafnium (RENPAB)
1979 (JSmol) -2110.8 -2105.7 16.0 53.5 Sodium tetrakis(catecholato)-hafnium(iv) hydrate (HFCATH)
1980 (JSmol) -65.0 18.8 16.4 18.1 bis(N,N-(Dipyrrolyl-2-methyl)-N-methylamido)-hafnium(iv) dichloromethane solvate (LULCEA)
1981 (JSmol) -236.7 -234.2 -337.0 36.3 67.1 Hafnium(iv) tetrachloride (HfCl4)
1982 (JSmol) -176.9 -337.9 15.8 67.1 Hafnium(iv) tetrabromide (HfBr4)
1983 (JSmol) -770.2 -986.7 23.2 79.7 catena-(Di-rubidium(i) bis(mu-2-fluoro)-(mu-2-oxalato)-bis(aqua-trifluro-hafnium(iv)) dihydrate) (YEWJAL)
1984 (JSmol) -328.3 -395.9 23.4 41.2 Dichloro-(bis(h4-tetramethylcyclopentadienyl)dimethylphosphonium)-hafnium iodide (ICEHED)
1985 (JSmol) -102.3 -337.4 6.7 95.1 Hafnium(iii) triiodide (HfI3)
1986 (JSmol) -103.8 -287.0 23.8 43.4 Hafnium(iv) tetraiodide (HfI4)