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 38 Beryllium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 12.81 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 35.55 kcal/mol, for 13 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
     3  (JSmol)     0.0         8.7       -1.3       37.9   97.6   Beryllium (Be) hcp (ICSD 600013)
    87  (JSmol)              -149.0     -129.2        2.8   12.2   Beryllium oxide (BeO) (ICSD 391224)
   124  (JSmol)  -216.5      -227.8     -201.7       25.7   21.6   Beryllium hydroxide (Be(OH)2) (ICSD 50445)
   125  (JSmol)  -216.5      -225.0     -199.1       30.7   24.6   Clinobehoite (Be(OH)2)
   306  (JSmol)              -610.2     -569.1       16.6   10.9   Tetra-aqua-beryllium 4-oxo-4H-pyran-2,6-dicarboxylate (CICXOC)
   314  (JSmol)             -1122.8    -1024.7       22.5   17.5   Basic beryllium acetate (Be4O(OOCCH3)6) (BEOACT)
   323  (JSmol)  -245.4      -239.2     -219.4       37.6    7.3   Beryllium difluoride (BeF2)
   327  (JSmol)  -543.4      -562.1     -497.5       36.7   31.1   Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
   328  (JSmol)              -421.6     -387.7       19.4   17.6   Ethylenediammonium orthofluoroberyllate (KIPPEE)
   332  (JSmol)              -793.3     -662.5       34.4   30.5   tris(Guanidinium) pyrofluoroberyllate (SEYHOT)
   345  (JSmol)              -665.3     -661.2       18.6   32.6   Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
   390  (JSmol)  -549.9      -569.5     -500.6       35.6   22.5   Chrysoberyl ((BeO)(Al2O3))
   394  (JSmol) -1344.0     -1384.7    -1228.7       33.1    8.0   Beryllium hexaaluminate (BeAl6O10) (ICSD 95408)
   407  (JSmol)  -506.0      -514.7     -348.8        5.9   23.1   Phenakite (Be2SiO4)
   416  (JSmol)              -605.0     -571.6       18.8   17.8   Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
   423  (JSmol)             -1096.0     -821.7        6.2   20.0   Bertrandite ((BeO)4(SiO2)2(H2O)
   440  (JSmol)             -2184.3    -1904.5       10.4   12.1   Beryl ((Al2O3)(BeO)3(SiO2)6)
   441  (JSmol)             -2228.7    -2064.2       10.6   19.4   Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
   457  (JSmol)              -766.5     -628.2       41.2   17.3   H5Be2PO7 (ICSD 1710400)
   483  (JSmol)              -631.6     -512.1       59.1   21.1   Beryllium catena-phosphate (BeP2O6) (ICSD 100404)
   504  (JSmol)             -1961.2    -1638.0       51.1   20.4   catena-(Hexane-1,6-diammonium bis(mu-4-phosphato)-bis(mu-3-hydrogen phosphato)-bis(hydroxy)-tetra-beryllium monohydrate) (ACOKUZ)
   511  (JSmol)   -56.0       -63.7      -59.6        2.5    5.7   Beryllium sulfide (BeS) (ICSD 616412)
   526  (JSmol)  -287.0      -303.1     -288.0        5.3   25.3   Beryllium sulfate (BeSO4) (ICSD 44801)
   542  (JSmol)              -579.1     -527.5       18.8   12.6   Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
   583  (JSmol)               -54.3      -45.2       32.8   25.9   (Cyclopentadienyl)-chloro-beryllium (JEFKIO)
   625  (JSmol)  -117.1      -113.3     -115.9       33.5   12.5   Beryllium dichloride (BeCl2)
   628  (JSmol)              -127.4     -111.2       25.0   12.7   bis(Acetonitrile) beryllium chloride (MECYBC)
   629  (JSmol)              -121.8      -83.1       26.1   16.7   Chloro-tris(1,3-dimethylimidazolin-2-ylidene)-beryllium chloride (ZEZYEI)
   631  (JSmol)              -288.1     -251.3       16.7   11.5   Beryllium chloride diethyl ether solvate (ETBECL)
   632  (JSmol)              -446.8     -410.2       52.7   56.5   Beryllium dichloride tetrahydrate (BeCl2 4(H2O)) ICSD 417642)
   716  (JSmol)             -1270.3    -1327.6       30.8   27.9   Potassium beryllium bis(malonate) hemihydrate (MALBEK)
   745  (JSmol)              -652.5     -550.1       21.8   12.2   Herderite (CaBe(PO4)F(OH))
   746  (JSmol)              -652.5     -550.2       22.3   13.9   Hydroxylherderite (CaBe(PO4)(OH))
   863  (JSmol)            -17287.2   -14986.0       11.3   13.0   Emerald ((Al2O3)(BeO)3(SiO2)6)
  1191  (JSmol)   -84.5       -72.6     -101.2       26.1   32.0   Beryllium dibromide (BeBr2)
  1198  (JSmol)               -79.7     -136.5       20.7   66.1   bis(Acetonitrile)(dibromo)beryllium (PACGEH)
  1201  (JSmol)              -123.2     -110.8       17.6   22.2   Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
  1712  (JSmol)   -46.0       -50.7      -58.4       13.3   28.4   Beryllium diiodide (BeI2)