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 21 Palladium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 6.66 kcal/mol, for 4 solids
Average unsigned error in PM6 HoF: 33.78 kcal/mol, for 4 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1395 (JSmol) 0.0 4.6 47.8 49.4 74.3 Palladium (Pd) (ICSD 648680) fcc
1396 (JSmol) -23.8 134.8 27.2 19.3 Diethylammonium tetracyanopalladate (EATCPD)
1397 (JSmol) -20.4 -39.0 6.6 38.1 32.1 Palladium(ii) oxide (PdO) (ICSD 24692)
1398 (JSmol) -113.5 -81.1 47.4 4.2 Palladium(ii) fluoride (PdF2)
1399 (JSmol) -732.1 -639.6 18.3 21.6 Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
1400 (JSmol) -17.9 -20.8 14.2 36.6 24.9 Palladium(ii) sulfide (PdS) (ICSD 61063)
1401 (JSmol) 46.9 90.3 7.8 27.7 Ammonium bis(1,2-dicyanoethylene-1,2-dithiolato-S,S')-palladium monohydrate (SAHFOW)
1402 (JSmol) -9.6 -10.1 -37.9 21.2 65.3 Palladium(ii) chloride (PdCl2)
1403 (JSmol) -121.7 -109.6 57.2 28.0 Diammonium bis((mu-2-carbonyl)-dichloro-palladium(i)) (LUPHOT)
1404 (JSmol) -188.1 -99.8 30.0 21.1 Tetra-azacyclotetradecane-palladium(ii) diperchlorate (BUXSIW10)
1405 (JSmol) -116.8 -68.2 16.8 13.7 bis(Imidazolium) tetrachloro-palladium(ii) (RORVOJ)
1406 (JSmol) -126.4 -117.9 36.2 28.6 bis(Guanidinium) tetrachloro-palladium(ii) (DILJEN)
1407 (JSmol) -242.9 -208.2 23.6 21.8 tris(Trimethylammonium) tetrachloro-palladium chloride (BIJNIR)
1408 (JSmol) -705.5 -699.0 21.9 65.3 Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
1409 (JSmol) -299.1 -322.8 12.7 2.4 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)
1410 (JSmol) -72.9 -33.2 30.2 50.7 Palladium(ii) bromide (PdBr2)
1411 (JSmol) -121.6 -137.6 14.7 17.5 bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)
1412 (JSmol) -630.5 -600.5 23.4 16.1 Deca-azonia-30-crown-10 tetrachloro-palladium(ii) clathrate bis(tetrachloro-palladium(ii)) tetrachloride (JEJHIP10)
1671 (JSmol) -17.0 -35.5 32.6 50.6 Palladium(ii) iodide (PdI2)
1716 (JSmol) -137.1 -77.7 25.7 23.6 Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
2190 (JSmol) -194.8 -194.1 30.2 24.7 Tetra-ammine-palladium(ii) tetrachloro-gold(iii) (KIYVUK)