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      -232.4     -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)