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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.55 kcal/mol, for 6 solids
Average unsigned error in PM6 HoF: 753.69 kcal/mol, for 6 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2102 (JSmol) 0.0 26.0 -424.9 34.0 75.4 Iridium (Ir) (ICSD 640730) fcc
2103 (JSmol) 191.4 181.1 26.1 83.9 Tetramethyl-(pentamethyl-cyclopentadienyl)-iridium (BAHWOW)
2104 (JSmol) -65.5 -69.9 -1091.6 11.2 91.8 Iridium(iv) dioxide (IrO2) (ICSD 81028)
2105 (JSmol) -103.7 -149.5 15.7 82.9 Dicarbonyl-(acetylacetonato-O,O')-iridium(i) (ACRHCO02)
2106 (JSmol) -454.2 -453.2 11.5 10.2 bis((Hexa-ammine)-iridium(iii)) trioxalate tetrahydrate (XEDNID)
2107 (JSmol) -514.9 -421.3 13.7 16.1 tris((R,R)-trans-1,2-Cyclohexanediamine-N,N')-iridium(iii) trinitrate trihydrate (ZEDKIC)
2108 (JSmol) 11.1 -626.1 10.4 86.1 Iridium(iii) trifluoride (IrF3) (ICSD 16676)
2109 (JSmol) -138.6 -137.4 -773.3 11.8 91.4 Iridium(vi) hexafluoride (IrF6) (ICSD 171654)
2110 (JSmol) -445.8 -505.3 19.4 25.2 Sodium hexanitroiridate (Na3Ir(NO3)6 (ICSD 39572)
2111 (JSmol) -33.0 -23.4 -2336.3 9.0 72.9 Iridium(iv) disulfide (IrS2) (ICSD 640950)
2112 (JSmol) 26.6 -577.9 43.1 70.3 tris(dithioacetato)-iridium (CEDFEX)
2113 (JSmol) -14.0 36.4 19.4 76.4 tris(1-Pyrrolidinecarbodithioato)-iridium(iii) benzene solvate (PYTCIR)
2114 (JSmol) 92.8 -34.6 15.9 96.0 bis(mu-2-Chloro)-bis(1,5-cyclo-octadiene)-di-iridium(i) (QQQCXA02)
2115 (JSmol) -58.7 -47.5 -41.8 5.4 85.9 Iridium(iii) trichloride (IrCl3) (ICSD 23171)
2116 (JSmol) -58.7 -47.8 57.5 10.2 49.6 Iridium(iii) trichloride (IrCl3) (ICSD 25716)
2117 (JSmol) -121.2 -21.3 17.1 66.7 fac-(1,4,7-Triazacyclononane-trichloro-iridium) (YAPGOL)
2118 (JSmol) -119.2 -6.7 19.4 71.8 (Ethylenediamine)-pyridine-trichloro-iridium(iii) (IBEFUR01)
2119 (JSmol) -174.9 -194.4 24.3 49.4 fac-Tetraethylammonium trichloro-trifluoro-iridium(v) (MAKGUA)
2120 (JSmol) -168.6 -48.7 6.6 54.7 Ethylene-1,2-diammonium hexachloro-iridate(iv) (NAYQOU)
2121 (JSmol) -342.2 -720.3 23.5 48.5 Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
2122 (JSmol) -291.0 -96.0 17.5 22.4 tris(Tetrabutylammonium) trans-dibromo-tetrathiocyanato-iridium(iii) (LOFKUM)
2123 (JSmol) 41.9 86.4 23.3 55.7 Iridium(iii) tribromide (IrBr3) (ICSD 14212)
2124 (JSmol) 79.5 179.8 37.9 71.7 Iridium(iii) triiodide (IrI3) (ICSD 541775)
2125 (JSmol) -220.0 -237.6 41.1 14.0 Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
2126 (JSmol) -224.5 -602.3 56.8 81.5 tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphate (GUSJEJ)
2127 (JSmol) -769.1 -837.8 15.8 73.7 hexakis(mu-2-Acetato)-triaqua-(mu-3-oxo)-tri-iridium(iii,iii,iv) dinitrate (ZULRUT)