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 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: 43.02 kcal/mol, for 14 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1294 (JSmol) -494.7 -487.2 22.0 15.5 (18-Crown-6)-bis(nitrato-O,O')-strontium (JAWWAF)
1295 (JSmol) -1199.2 -1162.3 24.5 24.7 18-Crown-6-bis(hexafluoro-acetylacetonato)-strontium (QUGTIW)
1296 (JSmol) -347.3 -363.2 -303.8 34.6 17.0 Celestine (SrSO4)
1297 (JSmol) -291.6 -296.7 -254.9 32.7 22.5 Strontianite (SrCO3)
1298 (JSmol) 0.0 38.2 -65.5 0.0 40.2 Strontium (Sr) fcc (ICSD 44721)
1299 (JSmol) -290.7 -246.3 -262.6 45.8 5.8 Strontium fluoride (SrF2)
1300 (JSmol) -333.0 -333.0 -297.9 35.6 34.0 Strontium formate (SrC2H2O4) (ICSD 249198)
1301 (JSmol) -318.9 -262.7 42.2 40.6 Strontium hydroxide hydrate (Sr(OH)2 (H2O)) (ICSD 63016)
1302 (JSmol) -229.2 -236.6 -192.3 49.3 55.3 Strontium hydroxide(Sr(OH)2) (ICSD 1415801)
1303 (JSmol) -390.5 -389.3 -484.0 24.3 39.9 Strontium metasilicate (SrSiO3) (ICSD 59308)
1304 (JSmol) -233.8 -233.2 -224.7 28.3 9.0 Strontium nitrate (Sr(NO3)2) (ICSD 35494)
1305 (JSmol) -141.5 -145.3 -103.5 43.8 66.3 Strontium oxide (SrO)
1306 (JSmol) -112.9 -108.2 -80.9 23.8 71.2 Strontium sulfide (SrS) (ICSD 651068)
1307 (JSmol) -521.1 -476.0 21.8 16.7 bis(Dimethyl malonato)-(pentamethyldiethylenetriamine)-strontium (OFULOQ)
1308 (JSmol) -1417.1 -1776.6 30.0 53.5 catena-((Ethylenediammonium) tetra-aqua-octaoxo-tetraoxa-tetraphosphacyclo-octane-strontium monohydrate) (VABFEJ)
1309 (JSmol) -1185.5 -1077.0 28.8 25.9 catena-((mu-3-3-Carboxy-4-hydroxybenzenesulfonato-O,O',O'')-(3-carboxy-4-hydroxybenzenesulfonato)-tetra-aqua-strontium(ii) dihydrate) (YAMNUW)
1310 (JSmol) -554.4 -483.4 31.7 25.0 catena-((mu-6-D,L-Homocysteic acid)-aqua-strontium chloride) (NARZEM)
1311 (JSmol) -198.1 -183.8 -193.5 36.2 2.0 Strontium chloride (SrCl2)
1312 (JSmol) -697.5 -625.6 36.6 37.2 bis(Glycine) strontium dichloride trihydrate (GLYSRC10)
1313 (JSmol) -825.8 -758.2 25.2 22.2 catena-((mu-2-Galactitol)-tetra-aqua-strontium dichloride) (AKOSAU)
1314 (JSmol) -563.8 -503.5 39.6 35.6 catena-((mu-3-L-alanine-O,O,O',O')-chloro-triaqua-strontium chloride) (BOPYOV)
1315 (JSmol) -820.5 -695.2 10.2 14.2 tetrakis(Biuret) strontium(ii) perchlorate BIURSR)
1316 (JSmol) -893.6 -954.4 21.3 36.4 Paracelsian (SrGa2Si2O8)
1317 (JSmol) -171.5 -161.6 -164.3 44.0 34.5 Strontium bromide (SrBr2)
1318 (JSmol) -558.1 -519.8 32.4 21.4 Triaqua-bromo-(12-crown-4)-strontium bromide (WOZHUO)
1319 (JSmol) -550.8 -551.9 -705.5 33.0 70.7 Strontium orthosilicate (Sr2SiO4) (ICSD 544865)
1320 (JSmol) -797.9 -1252.8 44.4 66.1 Strontium phosphate (Sr2P2O7) (ICSD 31004)
1321 (JSmol) -988.4 -1448.5 30.4 62.0 Strontium phosphate (Sr3(PO4)2) (ICSD 410784)
1322 (JSmol) -1594.2 -2278.1 32.5 64.0 Strontium chlorapatite (Sr5(PO4)3Cl) (ICSD 1404651)
1740 (JSmol) -133.4 -111.1 -116.0 12.5 40.0 Strontium iodide (SrI2)
1741 (JSmol) -340.1 -277.3 26.9 27.9 trans-Di-iodo-tris(methanol)-(tetramethylethylenediamine)-strontium(ii) tetramethylethylenediamine solvate (TAQPUW)
1742 (JSmol) -428.4 -382.3 35.3 22.9 tris(1,2-Dimethoxyethane-O,O')-diiodo-strontium(ii) (FOGRUP)
1743 (JSmol) 47.3 35.2 14.5 10.8 tris(2,2'-Bipyridine)-di-iodo-strontium(ii) 2,2'-bipyridine solvate (TAQQUX)
2099 (JSmol) -388.8 -431.9 24.2 70.7 Strontium tungstate (SrWO4) (ICSD 155425)