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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 12.58 kcal/mol, for 13 solids
Average unsigned error in PM6 HoF: 60.35 kcal/mol, for 13 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
3 (JSmol) 0.0 8.7 -54.8 37.9 63.4 Beryllium (Be) hcp (ICSD 600013)
82 (JSmol) -149.4 -257.3 3.2 6.0 Beryllium oxide (BeO) (ICSD 391224)
114 (JSmol) -216.5 -228.4 -309.5 26.8 27.4 Beryllium hydroxide (Be(OH)2) (ICSD 50445)
115 (JSmol) -216.5 -225.3 -184.6 28.8 23.1 Clinobehoite (Be(OH)2)
268 (JSmol) -617.9 -535.2 12.9 10.9 Tetra-aqua-beryllium 4-oxo-4H-pyran-2,6-dicarboxylate (CICXOC)
275 (JSmol) -1114.7 -1012.4 7.0 17.5 Basic beryllium acetate (Be4O(OOCCH3)6) (BEOACT)
284 (JSmol) -245.4 -239.0 -216.9 36.6 8.2 Beryllium difluoride (BeF2)
288 (JSmol) -543.4 -561.7 -658.3 35.0 33.4 Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
289 (JSmol) -415.8 -384.1 20.4 22.1 Ethylenediammonium orthofluoroberyllate (KIPPEE)
293 (JSmol) -727.3 -648.0 28.2 28.7 tris(Guanidinium) pyrofluoroberyllate (SEYHOT)
306 (JSmol) -670.1 -659.4 18.2 32.3 Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
351 (JSmol) -549.9 -569.0 -490.6 35.5 22.4 Chrysoberyl ((BeO)(Al2O3))
355 (JSmol) -1344.0 -1383.8 -1327.1 32.8 6.3 Beryllium hexaaluminate (BeAl6O10) (ICSD 95408)
368 (JSmol) -506.0 -514.6 -340.3 6.4 23.2 Phenakite (Be2SiO4)
377 (JSmol) -604.2 -555.5 19.0 18.1 Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
384 (JSmol) -1097.0 -790.8 6.1 20.5 Bertrandite ((BeO)4(SiO2)2(H2O)
401 (JSmol) -2189.0 -1872.5 9.7 12.3 Beryl ((Al2O3)(BeO)3(SiO2)6)
402 (JSmol) -2226.9 -2027.6 7.6 20.4 Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
418 (JSmol) -766.8 -601.6 39.9 17.2 H5Be2PO7 (ICSD 1710400)
444 (JSmol) -636.0 -502.2 59.2 18.3 Beryllium catena-phosphate (BeP2O6) (ICSD 100404)
465 (JSmol) -1965.9 -1557.0 49.6 21.4 catena-(Hexane-1,6-diammonium bis(mu-4-phosphato)-bis(mu-3-hydrogen phosphato)-bis(hydroxy)-tetra-beryllium monohydrate) (ACOKUZ)
473 (JSmol) -56.0 -63.6 -131.4 3.7 13.9 Beryllium sulfide (BeS) (ICSD 616412)
487 (JSmol) -287.0 -301.3 -403.3 5.5 16.5 Beryllium sulfate (BeSO4) (ICSD 44801)
497 (JSmol) -584.2 -617.1 16.9 11.0 Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
533 (JSmol) -56.0 -36.3 31.8 24.5 (Cyclopentadienyl)-chloro-beryllium (JEFKIO)
570 (JSmol) -117.1 -115.0 -112.6 31.2 12.9 Beryllium dichloride (BeCl2)
572 (JSmol) -128.2 -111.0 23.5 12.6 bis(Acetonitrile) beryllium chloride (MECYBC)
573 (JSmol) -119.6 -81.9 21.5 17.5 Chloro-tris(1,3-dimethylimidazolin-2-ylidene)-beryllium chloride (ZEZYEI)
575 (JSmol) -294.3 -266.8 17.7 15.5 Beryllium chloride diethyl ether solvate (ETBECL)
576 (JSmol) -438.5 -538.7 45.4 53.2 Beryllium dichloride tetrahydrate (BeCl2 4(H2O)) ICSD 417642)
651 (JSmol) -1257.5 -1304.6 14.8 27.2 Potassium beryllium bis(malonate) hemihydrate (MALBEK)
680 (JSmol) -652.4 -535.4 21.5 12.3 Herderite (CaBe(PO4)F(OH))
681 (JSmol) -652.2 -535.4 21.6 13.8 Hydroxylherderite (CaBe(PO4)(OH))
798 (JSmol) -17307.0 -14726.7 10.6 13.2 Emerald ((Al2O3)(BeO)3(SiO2)6)
1126 (JSmol) -84.5 -73.7 -98.3 25.9 32.0 Beryllium dibromide (BeBr2)
1127 (JSmol) -79.7 -133.7 19.0 65.8 bis(Acetonitrile)(dibromo)beryllium (PACGEH)
1135 (JSmol) -125.7 -116.0 17.8 21.0 Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
1644 (JSmol) -46.0 -53.0 -55.5 13.8 27.2 Beryllium diiodide (BeI2)