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 26 Iridium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 11.84 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 2318.05 kcal/mol, for 3 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2170  (JSmol)              -120.2      -11.0       20.4   72.3   (Ethylenediamine)-pyridine-trichloro-iridium(iii) (IBEFUR01)
  2171  (JSmol)              -104.9      -42.8       24.0   88.7   Dicarbonyl-(acetylacetonato-O,O')-iridium(i) (ACRHCO02)
  2172  (JSmol)              -166.6      -43.6       11.5   56.5   Ethylene-1,2-diammonium hexachloro-iridate(iv) (NAYQOU)
  2173  (JSmol)     0.0        26.0        -.-       34.0    -.-   Iridium (Ir) (ICSD 640730) fcc
  2174  (JSmol)                45.2     -170.2       23.3    -.-   Iridium(iii) tribromide (IrBr3) (ICSD 14212)
  2175  (JSmol)   -58.7       -45.6     -149.8        6.1   93.0   Iridium(iii) trichloride (IrCl3) (ICSD 23171)
  2176  (JSmol)   -58.7       -45.5     -235.2        4.7   91.6   Iridium(iii) trichloride (IrCl3) (ICSD 25716)
  2177  (JSmol)                10.9        -.-       21.2    -.-   Iridium(iii) trifluoride (IrF3) (ICSD 16676)
  2178  (JSmol)   -65.5       -69.7    -6752.0       16.2    -.-   Iridium(iv) dioxide (IrO2) (ICSD 81028)
  2179  (JSmol)   -33.0       -22.8        -.-        8.6    -.-   Iridium(iv) disulfide (IrS2) (ICSD 640950)
  2180  (JSmol)  -138.6      -142.8        -.-       31.4    -.-   Iridium(vi) hexafluoride (IrF6) (ICSD 171654)
  2181  (JSmol)              -402.9        -.-       26.8    -.-   Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
  2182  (JSmol)              -447.3     -615.0       25.0   41.5   Sodium hexanitroiridate (Na3Ir(NO3)6 (ICSD 39572)
  2183  (JSmol)               190.1      219.1       29.7   84.1   Tetramethyl-(pentamethyl-cyclopentadienyl)-iridium (BAHWOW)
  2184  (JSmol)             26703.2     -597.0       97.6   13.7   bis((Hexa-ammine)-iridium(iii)) trioxalate tetrahydrate (XEDNID)
  2185  (JSmol)                97.7      -29.2       15.6   96.1   bis(mu-2-Chloro)-bis(1,5-cyclo-octadiene)-di-iridium(i) (QQQCXA02)
  2186  (JSmol)              -121.1      -23.8       18.0   66.8   fac-(1,4,7-Triazacyclononane-trichloro-iridium) (YAPGOL)
  2187  (JSmol)              -178.3     -237.7       25.3   59.4   fac-Tetraethylammonium trichloro-trifluoro-iridium(v) (MAKGUA)
  2188  (JSmol)              -538.7     -564.1       19.8   17.5   tris((R,R)-trans-1,2-Cyclohexanediamine-N,N')-iridium(iii) trinitrate trihydrate (ZEDKIC)
  2189  (JSmol)               -16.3       45.9       12.2   76.6   tris(1-Pyrrolidinecarbodithioato)-iridium(iii) benzene solvate (PYTCIR)
  2190  (JSmol)              -248.0      -45.7       21.3   23.6   tris(Tetrabutylammonium) trans-dibromo-tetrathiocyanato-iridium(iii) (LOFKUM)
  2191  (JSmol)                23.4        -.-       28.5    -.-   tris(dithioacetato)-iridium (CEDFEX)
  2192  (JSmol)                79.4      175.7       38.9   75.5   Iridium(iii) triiodide (IrI3) (ICSD 541775)
  2193  (JSmol)             88191.5     3146.6       99.9    -.-   Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
  2194  (JSmol)              -226.4     -472.9       51.0   79.7   tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphate (GUSJEJ)
  2195  (JSmol)              -792.0     -891.5       22.6   78.3   hexakis(mu-2-Acetato)-triaqua-(mu-3-oxo)-tri-iridium(iii,iii,iv) dinitrate (ZULRUT)