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 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: 12.98 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 35.59 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        -9.6       -1.6       84.1   97.7   Beryllium (Be) hcp (ICSD 600013)
    87  (JSmol)              -149.2     -129.2        3.2   12.2   Beryllium oxide (BeO) (ICSD 391224)
   123  (JSmol)  -216.5      -228.5     -201.7       25.8   21.5   Beryllium hydroxide (Be(OH)2) (ICSD 50445)
   124  (JSmol)  -216.5      -225.6     -198.9       30.6   24.0   Clinobehoite (Be(OH)2)
   305  (JSmol)              -619.1     -569.2       16.8   11.1   Tetra-aqua-beryllium 4-oxo-4H-pyran-2,6-dicarboxylate (CICXOC)
   314  (JSmol)             -1122.4    -1024.8       22.4   17.5   Basic beryllium acetate (Be4O(OOCCH3)6) (BEOACT)
   323  (JSmol)  -245.4      -239.7     -219.4       37.6    7.3   Beryllium difluoride (BeF2)
   327  (JSmol)  -543.4      -562.3     -497.4       36.3   31.1   Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
   328  (JSmol)              -421.0     -386.7       19.3   18.1   Ethylenediammonium orthofluoroberyllate (KIPPEE)
   332  (JSmol)              -787.4     -668.6       34.0   28.7   tris(Guanidinium) pyrofluoroberyllate (SEYHOT)
   345  (JSmol)              -673.5     -663.0       18.8   33.2   Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
   390  (JSmol)  -549.9      -569.7     -500.6       35.6   22.6   Chrysoberyl ((BeO)(Al2O3))
   394  (JSmol) -1344.0     -1385.1    -1228.7       33.1    8.0   Beryllium hexaaluminate (BeAl6O10) (ICSD 95408)
   407  (JSmol)  -506.0      -515.1     -348.8        5.7   23.1   Phenakite (Be2SiO4)
   416  (JSmol)              -604.9     -571.5       18.9   17.8   Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
   423  (JSmol)             -1095.2     -821.6        7.2   20.0   Bertrandite ((BeO)4(SiO2)2(H2O)
   440  (JSmol)             -2186.4    -1904.5       10.4   12.1   Beryl ((Al2O3)(BeO)3(SiO2)6)
   441  (JSmol)             -2244.5    -2064.2       15.5   19.4   Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
   457  (JSmol)              -768.3     -628.3       41.1   17.6   H5Be2PO7 (ICSD 1710400)
   484  (JSmol)              -636.0     -512.2       59.1   20.7   Beryllium catena-phosphate (BeP2O6) (ICSD 100404)
   505  (JSmol)             -1973.7    -1636.6       51.1   20.0   catena-(Hexane-1,6-diammonium bis(mu-4-phosphato)-bis(mu-3-hydrogen phosphato)-bis(hydroxy)-tetra-beryllium monohydrate) (ACOKUZ)
   512  (JSmol)   -56.0       -64.1      -59.6        2.4    5.8   Beryllium sulfide (BeS) (ICSD 616412)
   528  (JSmol)  -287.0      -303.0     -288.0        6.9   25.3   Beryllium sulfate (BeSO4) (ICSD 44801)
   543  (JSmol)              -582.6     -527.5       18.8   12.3   Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
   585  (JSmol)               -56.2      -45.3       32.8   25.5   (Cyclopentadienyl)-chloro-beryllium (JEFKIO)
   627  (JSmol)  -117.1      -113.9     -115.9       33.5   12.5   Beryllium dichloride (BeCl2)
   630  (JSmol)              -128.2     -111.3       25.0   12.6   bis(Acetonitrile) beryllium chloride (MECYBC)
   631  (JSmol)              -121.8      -83.3       26.1   17.8   Chloro-tris(1,3-dimethylimidazolin-2-ylidene)-beryllium chloride (ZEZYEI)
   633  (JSmol)              -297.4     -251.3       16.8   11.5   Beryllium chloride diethyl ether solvate (ETBECL)
   634  (JSmol)              -445.6     -409.3       52.7   56.8   Beryllium dichloride tetrahydrate (BeCl2 4(H2O)) ICSD 417642)
   719  (JSmol)             -1271.3    -1327.7       30.9   27.8   Potassium beryllium bis(malonate) hemihydrate (MALBEK)
   748  (JSmol)              -653.0     -550.1       21.7   14.8   Herderite (CaBe(PO4)F(OH))
   749  (JSmol)              -653.0     -550.0       22.3   13.2   Hydroxylherderite (CaBe(PO4)(OH))
   866  (JSmol)            -17303.7   -14986.0       11.3   13.0   Emerald ((Al2O3)(BeO)3(SiO2)6)
  1195  (JSmol)   -84.5       -73.6     -101.2       26.1   32.1   Beryllium dibromide (BeBr2)
  1202  (JSmol)               -80.0     -136.5       20.7   66.1   bis(Acetonitrile)(dibromo)beryllium (PACGEH)
  1205  (JSmol)              -123.8     -110.9       17.5   21.8   Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
  1719  (JSmol)   -46.0       -51.3      -58.4       13.7   28.5   Beryllium diiodide (BeI2)