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 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: 62.03 kcal/mol, for 18 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2261  (JSmol)              -296.5     -297.3       18.8   35.1   18-Crown-6-dibromo-mercury(II) (POLKEG)
  2262  (JSmol)              -321.7     -288.6       16.0    8.0   18-Crown-6-dichloro-mercury(II) (CESZOP)
  2263  (JSmol)   -13.9        -5.0      -58.0       32.8   17.3   Cinnabar (HgS)
  2264  (JSmol)     0.0         0.7      -63.4       42.9   79.7   Mercury (Hg) (ICSD 104296) hcp
  2265  (JSmol)   -24.9       -13.6      -54.2       36.5   82.6   Mercury bromide (HgBr) (ICSD 1405393)
  2266  (JSmol)   -40.8       -43.5      -49.8       27.1   68.0   Mercury dibromide (HgBr2)
  2267  (JSmol)   -53.6       -54.0      -29.6       50.4   70.2   Mercury dichloride (HgCl2)
  2268  (JSmol)   -70.3       -54.1     -125.2       28.8   46.8   Mercury difluoride (HgF2)
  2269  (JSmol)   -21.7       -32.4      -19.7       34.1   57.5   Mercury oxide (HgO) (ICSD 15890)
  2270  (JSmol)  -169.1      -186.1     -223.9       17.7   19.1   Mercury(ii) sulfate (HgSO4) (ICSD 100316)
  2271  (JSmol)  -169.1      -186.1     -223.9       20.8   20.5   Mercury(ii) sulfate (HgSO4) (ICSD 25773)
  2272  (JSmol)               -11.4      -59.3       13.4   30.7   Metacinnabar (HgS)
  2273  (JSmol)    -7.7        27.2     -108.3       10.4    9.8   Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
  2274  (JSmol)               -87.9      -95.7       20.1   26.3   Tetramethylammonium mercury tribromide (TMAHGB)
  2275  (JSmol)              -483.8     -749.4       16.6   51.4   bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
  2276  (JSmol)              -162.7     -154.8       37.3   44.7   bis(Guanidinium) tetrabromido-mercury(ii) (JISFUN01)
  2277  (JSmol)              -144.8     -127.1       11.6    8.7   bis(Tetramethylammonium) tetrabromo-mercury(ii) (MATBHG)
  2278  (JSmol)              -377.9     -426.1       29.2   32.9   bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
  2279  (JSmol)   -10.0        -5.9     -296.0        1.3   98.8   Coloradoite (HgTe)
  2280  (JSmol)              -641.9     -726.4       19.8   20.5   (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
  2281  (JSmol)                22.5       -7.6       12.1   37.3   (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
  2282  (JSmol)              -277.5     -265.4       18.8   25.8   18-crown-6-di-iodo-mercury(ii) (DENZUR01)
  2283  (JSmol)                 9.0       -8.9       24.3   29.7   Di-iodo-dipyridine-mercury(ii) (BEJLEH)
  2284  (JSmol)   -25.3        -8.2      -49.4       65.3   39.5   Mercury diiodide (HgI2)
  2285  (JSmol)               -60.8     -220.8       16.1   43.6   Mercury(ii) bisiodate (Hg(IO3)2) (ICSD 98546)
  2286  (JSmol)   -25.2        -8.3      -50.1       63.2   41.3   Mercury(ii) iodide (HgI2) (ICSD 412988)
  2287  (JSmol)              -105.0      -90.7       10.8   24.1   bis(Tetramethylammonium) tetraiodo-mercury (JOKHIA)
  2288  (JSmol)   -49.4       -26.5      -29.1       36.6   71.5   Mercury bromide (Hg2Br2) (ICSD 31174)
  2289  (JSmol)  -105.1      -103.1     -294.9       35.0   70.6   Mercury fluoride (Hg2F2) (ICSD 72354)
  2290  (JSmol)              -494.6     -544.8       13.2   60.0   Mercury niobate (Hg2Nb2O7) (ICSD 22226)
  2291  (JSmol)   -63.4       -38.5      -79.8       12.7   79.5   Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
  2292  (JSmol)  -177.6      -201.4     -242.7       28.9   51.9   Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
  2293  (JSmol)   -25.3        -0.6      -78.4       47.6   48.3   Mercury iodide (Hg2I2) (ICSD 36197)
  2294  (JSmol)               -96.6     -140.7       17.7   28.2   Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)