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 34 Mercury-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 14.23 kcal/mol, for 18 solids
Average unsigned error in PM6 HoF: 58.09 kcal/mol, for 18 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2193 (JSmol) 0.0 0.7 -60.6 42.9 79.1 Mercury (Hg) (ICSD 104296) hcp
2194 (JSmol) -21.7 -32.7 -16.7 33.9 57.6 Mercury oxide (HgO) (ICSD 15890)
2195 (JSmol) -70.3 -54.2 -120.8 28.8 45.4 Mercury difluoride (HgF2)
2196 (JSmol) -13.9 -4.0 -53.2 31.3 17.2 Cinnabar (HgS)
2197 (JSmol) -11.5 -54.6 13.4 30.7 Metacinnabar (HgS)
2198 (JSmol) -169.1 -186.3 -215.8 10.4 19.9 Mercury(ii) sulfate (HgSO4) (ICSD 100316)
2199 (JSmol) -169.1 -186.0 -215.9 11.8 21.3 Mercury(ii) sulfate (HgSO4) (ICSD 25773)
2200 (JSmol) -377.4 -439.1 32.4 31.2 bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
2201 (JSmol) -53.6 -54.0 -27.1 50.4 70.2 Mercury dichloride (HgCl2)
2202 (JSmol) -333.1 -287.1 12.6 7.5 18-Crown-6-dichloro-mercury(II) (CESZOP)
2203 (JSmol) -7.7 27.7 -99.6 10.9 9.8 Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
2204 (JSmol) -477.6 -742.5 25.6 51.4 bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
2205 (JSmol) -24.9 -13.7 -50.9 34.9 82.5 Mercury bromide (HgBr) (ICSD 1405393)
2206 (JSmol) -40.8 -45.4 -46.6 27.1 68.0 Mercury dibromide (HgBr2)
2207 (JSmol) -302.1 -291.3 18.2 34.8 18-Crown-6-dibromo-mercury(II) (POLKEG)
2208 (JSmol) -90.5 -103.7 20.2 24.7 Tetramethylammonium mercury tribromide (TMAHGB)
2209 (JSmol) -151.2 -142.6 7.4 6.9 bis(Tetramethylammonium) tetrabromo-mercury(ii) (MATBHG)
2210 (JSmol) -144.3 -142.2 22.9 41.6 bis(Guanidinium) tetrabromido-mercury(ii) (JISFUN01)
2211 (JSmol) -10.0 -5.9 -294.9 1.3 98.8 Coloradoite (HgTe)
2212 (JSmol) -642.9 -719.7 24.1 21.1 (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
2213 (JSmol) -25.3 -8.5 -43.1 65.2 42.2 Mercury diiodide (HgI2)
2214 (JSmol) -25.2 -7.9 -44.5 70.6 41.3 Mercury(ii) iodide (HgI2) (ICSD 412988)
2215 (JSmol) 21.4 30.6 13.3 17.9 (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
2216 (JSmol) 7.5 8.7 21.8 29.7 Di-iodo-dipyridine-mercury(ii) (BEJLEH)
2217 (JSmol) -55.4 -210.0 14.9 43.6 Mercury(ii) bisiodate (Hg(IO3)2) (ICSD 98546)
2218 (JSmol) -281.3 -260.6 17.6 25.5 18-crown-6-di-iodo-mercury(ii) (DENZUR01)
2219 (JSmol) -105.2 -106.8 11.1 22.1 bis(Tetramethylammonium) tetraiodo-mercury (JOKHIA)
2220 (JSmol) -105.1 -103.3 -290.4 34.9 70.6 Mercury fluoride (Hg2F2) (ICSD 72354)
2221 (JSmol) -177.6 -200.0 -233.6 18.2 52.3 Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
2222 (JSmol) -63.4 -39.0 -76.3 13.1 79.6 Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
2223 (JSmol) -49.4 -26.9 -24.8 36.6 71.7 Mercury bromide (Hg2Br2) (ICSD 31174)
2224 (JSmol) -491.1 -527.6 10.1 60.1 Mercury niobate (Hg2Nb2O7) (ICSD 22226)
2225 (JSmol) -25.3 -1.8 -70.9 47.6 48.3 Mercury iodide (Hg2I2) (ICSD 36197)
2226 (JSmol) -98.2 -126.7 17.5 27.7 Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)