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 Strontium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 13.18 kcal/mol, for 14 solids
Average unsigned error in PM6 HoF: 46.73 kcal/mol, for 14 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1224 (JSmol) 0.0 38.2 -64.9 -0.0 40.2 Strontium (Sr) fcc (ICSD 44721)
1225 (JSmol) -141.5 -142.9 -102.2 41.1 66.3 Strontium oxide (SrO)
1226 (JSmol) -229.2 -237.0 -184.4 44.6 43.4 Strontium hydroxide(Sr(OH)2) (ICSD 1415801)
1227 (JSmol) -314.2 -252.4 33.3 38.6 Strontium hydroxide hydrate (Sr(OH)2 (H2O)) (ICSD 63016)
1228 (JSmol) -291.6 -296.9 -250.2 32.8 21.3 Strontianite (SrCO3)
1229 (JSmol) -333.0 -329.2 -290.8 27.8 34.1 Strontium formate (SrC2H2O4) (ICSD 249198)
1230 (JSmol) -233.8 -234.5 -216.2 21.1 9.0 Strontium nitrate (Sr(NO3)2) (ICSD 35494)
1231 (JSmol) -508.6 -489.2 22.1 17.0 bis(Dimethyl malonato)-(pentamethyldiethylenetriamine)-strontium (OFULOQ)
1232 (JSmol) -486.3 -479.3 14.5 17.0 (18-Crown-6)-bis(nitrato-O,O')-strontium (JAWWAF)
1233 (JSmol) -290.7 -259.7 10.1 6.4 Strontium fluoride (SrF2)
1234 (JSmol) -1178.7 -1141.8 16.3 19.3 18-Crown-6-bis(hexafluoro-acetylacetonato)-strontium (QUGTIW)
1235 (JSmol) -390.5 -389.0 -480.0 24.9 39.9 Strontium metasilicate (SrSiO3) (ICSD 59308)
1236 (JSmol) -1414.8 -1708.2 27.0 53.5 catena-((Ethylenediammonium) tetra-aqua-octaoxo-tetraoxa-tetraphosphacyclo-octane-strontium monohydrate) (VABFEJ)
1237 (JSmol) -112.9 -112.5 -71.0 23.7 18.6 Strontium sulfide (SrS) (ICSD 651068)
1238 (JSmol) -347.3 -359.5 -297.4 32.3 13.5 Celestine (SrSO4)
1239 (JSmol) -1170.1 -1002.2 19.8 21.6 catena-((mu-3-3-Carboxy-4-hydroxybenzenesulfonato-O,O',O'')-(3-carboxy-4-hydroxybenzenesulfonato)-tetra-aqua-strontium(ii) dihydrate) (YAMNUW)
1240 (JSmol) -548.5 -466.4 23.8 23.5 catena-((mu-6-D,L-Homocysteic acid)-aqua-strontium chloride) (NARZEM)
1241 (JSmol) -198.1 -186.6 -189.6 25.6 2.0 Strontium chloride (SrCl2)
1242 (JSmol) -556.2 -494.2 34.7 32.2 catena-((mu-3-L-alanine-O,O,O',O')-chloro-triaqua-strontium chloride) (BOPYOV)
1243 (JSmol) -686.9 -602.3 32.0 32.4 bis(Glycine) strontium dichloride trihydrate (GLYSRC10)
1244 (JSmol) -821.5 -725.6 19.8 20.3 catena-((mu-2-Galactitol)-tetra-aqua-strontium dichloride) (AKOSAU)
1245 (JSmol) -810.1 -622.4 10.2 13.7 tetrakis(Biuret) strontium(ii) perchlorate BIURSR)
1246 (JSmol) -891.5 -944.0 21.4 36.4 Paracelsian (SrGa2Si2O8)
1247 (JSmol) -171.5 -161.0 -161.4 41.3 34.2 Strontium bromide (SrBr2)
1248 (JSmol) -556.5 -519.7 24.9 21.3 Triaqua-bromo-(12-crown-4)-strontium bromide (WOZHUO)
1249 (JSmol) -550.8 -536.8 -700.5 27.5 70.7 Strontium orthosilicate (Sr2SiO4) (ICSD 544865)
1250 (JSmol) -796.1 -1240.4 39.5 66.2 Strontium phosphate (Sr2P2O7) (ICSD 31004)
1251 (JSmol) -990.3 -1434.0 30.4 62.0 Strontium phosphate (Sr3(PO4)2) (ICSD 410784)
1252 (JSmol) -1592.7 -2259.3 31.3 64.2 Strontium chlorapatite (Sr5(PO4)3Cl) (ICSD 1404651)
1667 (JSmol) -133.4 -114.7 -109.8 14.5 21.4 Strontium iodide (SrI2)
1668 (JSmol) 26.2 90.0 11.2 11.5 tris(2,2'-Bipyridine)-di-iodo-strontium(ii) 2,2'-bipyridine solvate (TAQQUX)
1669 (JSmol) -335.5 -304.6 24.1 26.8 trans-Di-iodo-tris(methanol)-(tetramethylethylenediamine)-strontium(ii) tetramethylethylenediamine solvate (TAQPUW)
1670 (JSmol) -425.2 -395.9 35.0 26.9 tris(1,2-Dimethoxyethane-O,O')-diiodo-strontium(ii) (FOGRUP)
2039 (JSmol) -392.4 -426.4 24.2 70.7 Strontium tungstate (SrWO4) (ICSD 155425)