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 34 Mercury-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 14.23 kcal/mol, for 18 solids
Average unsigned error in PM6-D3H4 HoF: 62.06 kcal/mol, for 18 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2269 (JSmol) -303.7 -297.3 18.8 35.1 18-Crown-6-dibromo-mercury(II) (POLKEG)
2270 (JSmol) -336.3 -288.7 15.9 7.8 18-Crown-6-dichloro-mercury(II) (CESZOP)
2271 (JSmol) -13.9 -5.0 -58.0 32.8 17.4 Cinnabar (HgS)
2272 (JSmol) 0.0 0.7 -63.4 43.1 79.7 Mercury (Hg) (ICSD 104296) hcp
2273 (JSmol) -24.9 -13.8 -54.2 35.6 82.6 Mercury bromide (HgBr) (ICSD 1405393)
2274 (JSmol) -40.8 -45.4 -49.8 27.1 68.0 Mercury dibromide (HgBr2)
2275 (JSmol) -53.6 -54.0 -29.6 50.3 69.7 Mercury dichloride (HgCl2)
2276 (JSmol) -70.3 -54.3 -125.2 28.8 46.8 Mercury difluoride (HgF2)
2277 (JSmol) -21.7 -32.3 -19.7 34.1 57.5 Mercury oxide (HgO) (ICSD 15890)
2278 (JSmol) -169.1 -186.2 -224.2 18.0 20.7 Mercury(ii) sulfate (HgSO4) (ICSD 100316)
2279 (JSmol) -169.1 -186.2 -224.1 20.8 21.6 Mercury(ii) sulfate (HgSO4) (ICSD 25773)
2280 (JSmol) -11.5 -59.3 13.4 30.7 Metacinnabar (HgS)
2281 (JSmol) -7.7 27.5 -108.3 10.7 9.8 Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
2282 (JSmol) -90.6 -95.7 20.1 26.4 Tetramethylammonium mercury tribromide (TMAHGB)
2283 (JSmol) -484.1 -751.1 16.7 52.3 bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
2284 (JSmol) -162.5 -207.2 37.3 55.8 bis(Guanidinium) tetrabromido-mercury(ii) (JISFUN01)
2285 (JSmol) -145.9 -127.4 11.6 9.1 bis(Tetramethylammonium) tetrabromo-mercury(ii) (MATBHG)
2286 (JSmol) -378.8 -426.1 29.2 33.0 bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
2287 (JSmol) -10.0 -5.9 -296.0 1.3 98.8 Coloradoite (HgTe)
2288 (JSmol) -645.4 -726.4 19.8 20.7 (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
2289 (JSmol) 19.2 -8.1 12.1 37.4 (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
2290 (JSmol) -283.3 -266.7 18.8 27.9 18-crown-6-di-iodo-mercury(ii) (DENZUR01)
2291 (JSmol) 7.2 -8.9 24.2 29.5 Di-iodo-dipyridine-mercury(ii) (BEJLEH)
2292 (JSmol) -25.3 -8.7 -49.4 64.5 39.7 Mercury diiodide (HgI2)
2293 (JSmol) -63.2 -220.8 17.1 43.5 Mercury(ii) bisiodate (Hg(IO3)2) (ICSD 98546)
2294 (JSmol) -25.2 -8.7 -50.1 63.3 41.3 Mercury(ii) iodide (HgI2) (ICSD 412988)
2295 (JSmol) -105.8 -90.7 10.8 24.6 bis(Tetramethylammonium) tetraiodo-mercury (JOKHIA)
2296 (JSmol) -49.4 -27.0 -29.1 34.3 71.5 Mercury bromide (Hg2Br2) (ICSD 31174)
2297 (JSmol) -105.1 -103.4 -294.9 35.0 70.6 Mercury fluoride (Hg2F2) (ICSD 72354)
2298 (JSmol) -494.7 -544.8 13.3 60.3 Mercury niobate (Hg2Nb2O7) (ICSD 22226)
2299 (JSmol) -63.4 -39.3 -79.8 12.7 79.5 Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
2300 (JSmol) -177.6 -202.2 -242.7 28.7 51.8 Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
2301 (JSmol) -25.3 -0.9 -78.4 47.6 48.3 Mercury iodide (Hg2I2) (ICSD 36197)
2302 (JSmol) -100.9 -138.6 17.7 27.4 Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)