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)