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 19 Cadmium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 7.26 kcal/mol, for 12 solids
Average unsigned error in PM6-D3H4 HoF: 97.32 kcal/mol, for 11 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1544 (JSmol) 0.0 4.7 -13.9 50.7 74.2 Cadmium (Cd) (ICSD 619641) hcp
1545 (JSmol) -93.6 -100.4 -155.5 41.5 19.0 Cadmium chloride (CdCl2)
1546 (JSmol) -130.5 -66.7 28.7 54.6 Cadmium dinitrate (Cd(NO3)2) (ICSD 297)
1547 (JSmol) -167.4 -150.8 -231.2 4.4 6.6 Cadmium fluoride (CdF2)
1548 (JSmol) -134.0 -134.4 -307.7 30.7 98.0 Cadmium hydroxide (Cd(OH)2)
1549 (JSmol) -61.8 -38.6 -69.4 65.5 53.5 Cadmium oxide (CdO) (ICSD 620206)
1550 (JSmol) -223.1 -242.1 -390.8 14.8 81.4 Cadmium sulfate (CdSO4) (ICSD 100317)
1551 (JSmol) -38.7 -39.8 -89.4 5.6 3.6 Greenockite (CdS)
1552 (JSmol) -38.7 -39.7 -89.8 7.1 5.2 Hawleyite (CdS)
1553 (JSmol) -179.4 -178.0 -165.7 16.0 31.6 Otavite (CdCO3)
1554 (JSmol) -365.2 -453.1 24.3 77.1 Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
1555 (JSmol) -466.6 -423.9 13.7 20.1 Potassium tris(acetylacetonato)-cadmium(ii) monohydrate (KACCDM)
1556 (JSmol) -444.7 -456.3 18.6 44.0 catena-(Imidazolium potassium bis(mu-2-oxalato)-cadmium) (MAZYER)
1557 (JSmol) -244.5 -286.0 22.6 18.9 catena-(Potassium (mu-4-2-ethylimidazole-4,5-dicarboxylato)-cadmium(ii)) (KOLXAL)
1558 (JSmol) -295.4 -363.5 16.7 47.7 catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
1559 (JSmol) -551.0 -701.3 57.3 50.8 bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
1560 (JSmol) -75.6 -72.8 -.- 34.4 -.- Cadmium bromide (CdBr2)
1667 (JSmol) -22.1 -22.1 -463.5 0.0 48.7 Cadmium telluride (CdTe)
1746 (JSmol) -48.6 -38.5 -73.6 20.5 34.5 Cadmium diiodide (CdI2) (ICSD 44791)