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)