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 21 Palladium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 6.77 kcal/mol, for 4 solids
Average unsigned error in PM6-D3H4 HoF: 29.06 kcal/mol, for 4 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1465 (JSmol) 26.8 45.8 8.2 31.5 Ammonium bis(1,2-dicyanoethylene-1,2-dithiolato-S,S')-palladium monohydrate (SAHFOW)
1466 (JSmol) -132.5 -123.9 59.0 34.3 Diammonium bis((mu-2-carbonyl)-dichloro-palladium(i)) (LUPHOT)
1467 (JSmol) -32.8 110.9 27.6 20.6 Diethylammonium tetracyanopalladate (EATCPD)
1468 (JSmol) 0.0 4.2 44.5 50.7 72.5 Palladium (Pd) (ICSD 648680) fcc
1469 (JSmol) -9.6 -10.1 -41.1 20.8 65.3 Palladium(ii) chloride (PdCl2)
1470 (JSmol) -114.1 -84.3 46.6 4.2 Palladium(ii) fluoride (PdF2)
1471 (JSmol) -20.4 -39.9 2.5 37.9 32.6 Palladium(ii) oxide (PdO) (ICSD 24692)
1472 (JSmol) -17.9 -20.8 -0.5 36.2 31.7 Palladium(ii) sulfide (PdS) (ICSD 61063)
1473 (JSmol) -718.6 -708.1 28.2 62.5 Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
1474 (JSmol) -299.6 -330.0 11.3 4.3 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)
1475 (JSmol) -207.7 -174.3 31.1 24.7 Tetra-azacyclotetradecane-palladium(ii) diperchlorate (BUXSIW10)
1476 (JSmol) -735.2 -642.7 23.3 21.6 Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
1477 (JSmol) -160.8 -153.7 41.6 40.3 bis(Guanidinium) tetrachloro-palladium(ii) (DILJEN)
1478 (JSmol) -121.5 -94.0 28.2 13.6 bis(Imidazolium) tetrachloro-palladium(ii) (RORVOJ)
1479 (JSmol) -244.3 -192.6 26.0 21.1 tris(Trimethylammonium) tetrachloro-palladium chloride (BIJNIR)
1480 (JSmol) -70.3 -.- 30.0 -.- Palladium(ii) bromide (PdBr2)
1481 (JSmol) -123.4 -137.7 16.3 20.2 bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)
1482 (JSmol) -656.9 -620.2 25.0 16.9 Deca-azonia-30-crown-10 tetrachloro-palladium(ii) clathrate bis(tetrachloro-palladium(ii)) tetrachloride (JEJHIP10)
1744 (JSmol) -17.0 -36.6 32.6 50.6 Palladium(ii) iodide (PdI2)
1789 (JSmol) -146.6 -66.5 29.1 24.4 Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
2266 (JSmol) -191.6 -215.7 30.6 42.4 Tetra-ammine-palladium(ii) tetrachloro-gold(iii) (KIYVUK)