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 26 Iridium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 12.10 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 2318.62 kcal/mol, for 3 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2178 (JSmol) -120.1 -9.0 20.2 72.4 (Ethylenediamine)-pyridine-trichloro-iridium(iii) (IBEFUR01)
2179 (JSmol) -105.4 -95.6 24.1 87.1 Dicarbonyl-(acetylacetonato-O,O')-iridium(i) (ACRHCO02)
2180 (JSmol) -172.1 -42.8 15.1 56.3 Ethylene-1,2-diammonium hexachloro-iridate(iv) (NAYQOU)
2181 (JSmol) 0.0 26.0 -.- 34.1 -.- Iridium (Ir) (ICSD 640730) fcc
2182 (JSmol) 45.1 -171.6 23.2 -.- Iridium(iii) tribromide (IrBr3) (ICSD 14212)
2183 (JSmol) -58.7 -45.8 -151.1 6.1 92.9 Iridium(iii) trichloride (IrCl3) (ICSD 23171)
2184 (JSmol) -58.7 -45.9 -235.7 4.7 91.4 Iridium(iii) trichloride (IrCl3) (ICSD 25716)
2185 (JSmol) 10.8 -.- 22.1 -.- Iridium(iii) trifluoride (IrF3) (ICSD 16676)
2186 (JSmol) -65.5 -71.9 -6752.0 23.0 -.- Iridium(iv) dioxide (IrO2) (ICSD 81028)
2187 (JSmol) -33.0 -23.4 -.- 8.7 -.- Iridium(iv) disulfide (IrS2) (ICSD 640950)
2188 (JSmol) -138.6 -143.4 -.- 30.1 -.- Iridium(vi) hexafluoride (IrF6) (ICSD 171654)
2189 (JSmol) -402.9 -.- 26.7 -.- Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
2190 (JSmol) -467.0 -611.2 31.0 41.5 Sodium hexanitroiridate (Na3Ir(NO3)6 (ICSD 39572)
2191 (JSmol) 190.4 218.9 29.7 84.7 Tetramethyl-(pentamethyl-cyclopentadienyl)-iridium (BAHWOW)
2192 (JSmol) 3303.1 -599.0 97.9 17.1 bis((Hexa-ammine)-iridium(iii)) trioxalate tetrahydrate (XEDNID)
2193 (JSmol) 97.1 -30.2 17.6 96.8 bis(mu-2-Chloro)-bis(1,5-cyclo-octadiene)-di-iridium(i) (QQQCXA02)
2194 (JSmol) -121.3 -23.3 18.0 66.7 fac-(1,4,7-Triazacyclononane-trichloro-iridium) (YAPGOL)
2195 (JSmol) -178.1 -226.1 25.3 60.1 fac-Tetraethylammonium trichloro-trifluoro-iridium(v) (MAKGUA)
2196 (JSmol) -538.7 -558.6 19.6 22.3 tris((R,R)-trans-1,2-Cyclohexanediamine-N,N')-iridium(iii) trinitrate trihydrate (ZEDKIC)
2197 (JSmol) -16.4 44.9 12.7 78.9 tris(1-Pyrrolidinecarbodithioato)-iridium(iii) benzene solvate (PYTCIR)
2198 (JSmol) -247.8 -45.8 21.3 23.8 tris(Tetrabutylammonium) trans-dibromo-tetrathiocyanato-iridium(iii) (LOFKUM)
2199 (JSmol) 23.3 -.- 29.2 -.- tris(dithioacetato)-iridium (CEDFEX)
2200 (JSmol) 79.4 175.7 38.7 75.5 Iridium(iii) triiodide (IrI3) (ICSD 541775)
2201 (JSmol) 3215.0 3140.9 99.9 -.- Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
2202 (JSmol) -225.6 -584.1 52.9 87.9 tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphate (GUSJEJ)
2203 (JSmol) -791.3 -891.4 22.6 78.0 hexakis(mu-2-Acetato)-triaqua-(mu-3-oxo)-tri-iridium(iii,iii,iv) dinitrate (ZULRUT)