Time stamp: Sun Jul 12 17:28:18 2020 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: 6.80 kcal/mol, for 4 solids
Average unsigned error in PM6-D3H4 HoF: 29.48 kcal/mol, for 4 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1461  (JSmol)                25.6       48.1        7.9   33.9   Ammonium bis(1,2-dicyanoethylene-1,2-dithiolato-S,S')-palladium monohydrate (SAHFOW)
  1462  (JSmol)              -128.2     -110.3       59.0   28.4   Diammonium bis((mu-2-carbonyl)-dichloro-palladium(i)) (LUPHOT)
  1463  (JSmol)               -31.5      110.9       27.5   20.6   Diethylammonium tetracyanopalladate (EATCPD)
  1464  (JSmol)     0.0         4.6       44.5       49.4   72.4   Palladium (Pd) (ICSD 648680) fcc
  1465  (JSmol)    -9.6       -10.2      -41.1       20.8   65.3   Palladium(ii) chloride (PdCl2)
  1466  (JSmol)              -114.0      -84.3       46.7    4.2   Palladium(ii) fluoride (PdF2)
  1467  (JSmol)   -20.4       -39.9        2.5       37.9   32.3   Palladium(ii) oxide (PdO) (ICSD 24692)
  1468  (JSmol)   -17.9       -20.4        1.1       36.6   32.0   Palladium(ii) sulfide (PdS) (ICSD 61063)
  1469  (JSmol)              -717.2     -708.1       28.1   62.5   Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
  1470  (JSmol)              -297.4     -330.0       11.3    4.3   Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)
  1471  (JSmol)              -205.8     -172.5       30.9   24.5   Tetra-azacyclotetradecane-palladium(ii) diperchlorate (BUXSIW10)
  1472  (JSmol)              -734.7     -642.7       23.3   21.8   Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
  1473  (JSmol)              -153.8     -130.3       42.3   29.5   bis(Guanidinium) tetrachloro-palladium(ii) (DILJEN)
  1474  (JSmol)              -121.6      -94.5       28.2   13.4   bis(Imidazolium) tetrachloro-palladium(ii) (RORVOJ)
  1475  (JSmol)              -242.9     -193.0       26.1   21.1   tris(Trimethylammonium) tetrachloro-palladium chloride (BIJNIR)
  1476  (JSmol)               -70.3        -.-       29.9    -.-   Palladium(ii) bromide (PdBr2)
  1477  (JSmol)              -117.9     -137.3       16.3   20.9   bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)
  1478  (JSmol)              -637.6     -630.1       25.0   16.8   Deca-azonia-30-crown-10 tetrachloro-palladium(ii) clathrate bis(tetrachloro-palladium(ii)) tetrachloride (JEJHIP10)
  1737  (JSmol)               -14.6      -36.6       32.6   50.6   Palladium(ii) iodide (PdI2)
  1782  (JSmol)              -144.8      -66.4       29.0   24.5   Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
  2258  (JSmol)              -194.3     -204.9       30.6   35.3   Tetra-ammine-palladium(ii) tetrachloro-gold(iii) (KIYVUK)