Time stamp: Sun Jul 12 17:28:18 2020 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 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 12.06 kcal/mol, for 14 solids
Average unsigned error in PM6-D3H4 HoF: 43.04 kcal/mol, for 14 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1290  (JSmol)              -484.8     -487.0       22.0   16.1   (18-Crown-6)-bis(nitrato-O,O')-strontium (JAWWAF)
  1291  (JSmol)             -1199.3    -1162.3       24.6   24.7   18-Crown-6-bis(hexafluoro-acetylacetonato)-strontium (QUGTIW)
  1292  (JSmol)  -347.3      -363.4     -303.8       35.1   17.0   Celestine (SrSO4)
  1293  (JSmol)  -291.6      -296.7     -254.8       33.3   22.5   Strontianite (SrCO3)
  1294  (JSmol)     0.0        38.2      -65.5        0.0   40.2   Strontium (Sr) fcc (ICSD 44721)
  1295  (JSmol)  -290.7      -246.4     -262.6       46.0    5.8   Strontium fluoride (SrF2)
  1296  (JSmol)  -333.0      -332.7     -297.9       35.9   34.0   Strontium formate (SrC2H2O4) (ICSD 249198)
  1297  (JSmol)              -316.4     -264.1       40.6   40.7   Strontium hydroxide hydrate (Sr(OH)2 (H2O)) (ICSD 63016)
  1298  (JSmol)  -229.2      -236.1     -192.1       48.4   52.7   Strontium hydroxide(Sr(OH)2) (ICSD 1415801)
  1299  (JSmol)  -390.5      -389.6     -484.0       24.4   39.9   Strontium metasilicate (SrSiO3) (ICSD 59308)
  1300  (JSmol)  -233.8      -232.7     -224.7       27.8    9.0   Strontium nitrate (Sr(NO3)2) (ICSD 35494)
  1301  (JSmol)  -141.5      -144.2     -103.5       39.9   66.3   Strontium oxide (SrO)
  1302  (JSmol)  -112.9      -107.5      -80.9       16.1   71.2   Strontium sulfide (SrS) (ICSD 651068)
  1303  (JSmol)              -520.7     -474.4       21.8   17.0   bis(Dimethyl malonato)-(pentamethyldiethylenetriamine)-strontium (OFULOQ)
  1304  (JSmol)             -1420.9    -1781.8       30.0   53.6   catena-((Ethylenediammonium) tetra-aqua-octaoxo-tetraoxa-tetraphosphacyclo-octane-strontium monohydrate) (VABFEJ)
  1305  (JSmol)             -1188.2    -1074.7       28.9   19.7   catena-((mu-3-3-Carboxy-4-hydroxybenzenesulfonato-O,O',O'')-(3-carboxy-4-hydroxybenzenesulfonato)-tetra-aqua-strontium(ii) dihydrate) (YAMNUW)
  1306  (JSmol)              -552.8     -483.4       31.9   23.9   catena-((mu-6-D,L-Homocysteic acid)-aqua-strontium chloride) (NARZEM)
  1307  (JSmol)  -198.1      -183.8     -193.5       36.3    2.0   Strontium chloride (SrCl2)
  1308  (JSmol)              -692.3     -626.5       36.6   37.3   bis(Glycine) strontium dichloride trihydrate (GLYSRC10)
  1309  (JSmol)              -828.3     -756.0       25.2   16.6   catena-((mu-2-Galactitol)-tetra-aqua-strontium dichloride) (AKOSAU)
  1310  (JSmol)              -559.3     -502.6       39.9   33.2   catena-((mu-3-L-alanine-O,O,O',O')-chloro-triaqua-strontium chloride) (BOPYOV)
  1311  (JSmol)              -811.8     -696.2       10.2   14.2   tetrakis(Biuret) strontium(ii) perchlorate BIURSR)
  1312  (JSmol)              -892.2     -954.4       21.3   36.4   Paracelsian (SrGa2Si2O8)
  1313  (JSmol)  -171.5      -161.0     -164.3       43.8   34.5   Strontium bromide (SrBr2)
  1314  (JSmol)              -557.2     -519.4       32.4   20.4   Triaqua-bromo-(12-crown-4)-strontium bromide (WOZHUO)
  1315  (JSmol)  -550.8      -551.8     -705.5       32.8   70.7   Strontium orthosilicate (Sr2SiO4) (ICSD 544865)
  1316  (JSmol)              -796.5    -1252.8       44.4   66.1   Strontium phosphate (Sr2P2O7) (ICSD 31004)
  1317  (JSmol)              -988.2    -1448.5       30.3   62.0   Strontium phosphate (Sr3(PO4)2) (ICSD 410784)
  1318  (JSmol)             -1593.1    -2278.1       32.6   64.0   Strontium chlorapatite (Sr5(PO4)3Cl) (ICSD 1404651)
  1733  (JSmol)  -133.4      -111.4     -116.0       11.7   40.0   Strontium iodide (SrI2)
  1734  (JSmol)              -334.0     -277.2       27.9   28.0   trans-Di-iodo-tris(methanol)-(tetramethylethylenediamine)-strontium(ii) tetramethylethylenediamine solvate (TAQPUW)
  1735  (JSmol)              -423.9     -381.7       35.1   22.4   tris(1,2-Dimethoxyethane-O,O')-diiodo-strontium(ii) (FOGRUP)
  1736  (JSmol)                49.6       35.2       14.5   10.8   tris(2,2'-Bipyridine)-di-iodo-strontium(ii) 2,2'-bipyridine solvate (TAQQUX)
  2091  (JSmol)              -389.0     -431.9       24.1   70.7   Strontium tungstate (SrWO4) (ICSD 155425)