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 19 Cadmium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 7.55 kcal/mol, for 12 solids
Average unsigned error in PM6 HoF: 87.93 kcal/mol, for 12 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1473 (JSmol) 0.0 4.7 -9.1 50.7 70.7 Cadmium (Cd) (ICSD 619641) hcp
1474 (JSmol) -61.8 -36.7 -67.4 65.0 53.5 Cadmium oxide (CdO) (ICSD 620206)
1475 (JSmol) -134.0 -135.0 -274.4 30.4 87.5 Cadmium hydroxide (Cd(OH)2)
1476 (JSmol) -179.4 -176.8 -159.9 8.0 31.5 Otavite (CdCO3)
1477 (JSmol) -132.6 -60.1 26.6 54.5 Cadmium dinitrate (Cd(NO3)2) (ICSD 297)
1478 (JSmol) -167.4 -151.4 -228.9 4.2 6.1 Cadmium fluoride (CdF2)
1479 (JSmol) -38.7 -40.3 -85.1 5.7 1.5 Greenockite (CdS)
1480 (JSmol) -38.7 -39.9 -85.0 7.3 5.1 Hawleyite (CdS)
1481 (JSmol) -223.1 -241.0 -411.2 5.3 85.5 Cadmium sulfate (CdSO4) (ICSD 100317)
1482 (JSmol) -93.6 -100.4 -154.2 41.5 19.0 Cadmium chloride (CdCl2)
1483 (JSmol) -241.2 -273.2 14.0 18.1 catena-(Potassium (mu-4-2-ethylimidazole-4,5-dicarboxylato)-cadmium(ii)) (KOLXAL)
1484 (JSmol) -361.4 -517.6 18.5 80.5 Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
1485 (JSmol) -464.8 -431.6 11.9 24.1 Potassium tris(acetylacetonato)-cadmium(ii) monohydrate (KACCDM)
1486 (JSmol) -425.8 -427.6 11.9 42.5 catena-(Imidazolium potassium bis(mu-2-oxalato)-cadmium) (MAZYER)
1487 (JSmol) -289.7 -353.7 22.3 47.7 catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
1488 (JSmol) -530.8 -688.8 32.8 49.8 bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
1489 (JSmol) -75.6 -72.1 -107.4 34.3 24.5 Cadmium bromide (CdBr2)
1594 (JSmol) -22.1 -22.1 -457.7 0.0 48.9 Cadmium telluride (CdTe)
1673 (JSmol) -48.6 -38.5 -58.8 20.4 24.6 Cadmium diiodide (CdI2) (ICSD 44791)