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 28 Tin-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 15.36 kcal/mol, for 8 solids
Average unsigned error in PM6-D3H4 HoF: 40.32 kcal/mol, for 8 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1583 (JSmol) -387.3 -345.0 32.5 13.9 (Pentamethyl-cyclopentadienyl)-tin tetrafluoroborate (PMCPSN10)
1584 (JSmol) -534.2 -508.3 16.3 15.7 15-Crown-5 diaqua-tetrachloro-tin(iv) (FANRUH)
1585 (JSmol) -138.1 -106.6 -65.8 6.2 25.5 Cassiterite (SnO2)
1586 (JSmol) -303.2 -301.7 24.8 13.8 Diammonium tetrafluoro-dimethyl-tin(iv) (LEVHUP)
1587 (JSmol) -576.3 -636.5 55.0 28.1 Potassium bis(oxalato)-tin(ii) monohydrate (KSNOXL)
1588 (JSmol) -619.2 -787.8 28.4 43.1 Potassium hexafluorostannate (K2SnF6) (ICSD 376982)
1589 (JSmol) 0.0 -4.5 -95.2 63.1 94.0 Tin (Sn) (ICSD 652713)
1590 (JSmol) 0.0 -6.8 13.0 67.1 26.6 Tin (cubic) (Sn) (ICSD 76040)
1591 (JSmol) -77.7 -62.8 -57.8 33.1 48.8 Tin(ii) chloride (SnCl2)
1592 (JSmol) -191.5 -151.3 72.4 27.6 Tin(ii) fluoride (SnF2)
1593 (JSmol) -67.1 -75.6 -27.6 53.2 43.2 Tin(ii) oxide (SnO) (ICSD 16481)
1594 (JSmol) -283.9 -280.6 46.1 20.2 Tin(iv) tetrafluoride (SnF4) (ICSD 78894)
1595 (JSmol) -585.5 -621.7 18.0 18.8 bis(3-Carboxyanilinium) hexafluorostannate(iv) (FICWAQ)
1596 (JSmol) -315.3 -256.7 18.3 16.1 bis(Trimethylammonium) hexachloro-tin(iv) (CADNOK)
1597 (JSmol) -436.6 -525.2 16.0 16.0 catena-(Diammonium (mu-2-methylenediphosphonato)-tin(ii)) (EQUWUI)
1598 (JSmol) -459.0 -384.1 33.1 15.2 catena-hexakis(mu-2-Chloro)-(h6-benzene)-dichloro-aluminium-tin benzene solvate (BENZSN10)
1599 (JSmol) -59.7 -46.2 45.8 36.2 Tin selenide (SnSe) (ICSD 52426)
1600 (JSmol) -33.6 -80.4 28.9 45.5 Tin(iv) diselenide (SnSe2) (ICSD 43594)
1601 (JSmol) -58.2 -72.0 -40.4 79.6 42.4 Tin (ii) bromide (SnBr2)
1602 (JSmol) -90.1 -99.6 -104.6 25.5 30.5 Tin(iv) tetrabromide (SnBr4) (ICSD 51570)
1603 (JSmol) -198.9 -216.8 14.6 23.9 bis(Dimethylammonium) hexabromo-tin(iv) (BUJPUR)
1604 (JSmol) -820.6 -755.2 14.0 9.4 Calcium bis(tris(acetato) tin(ii)) (TACSNC)
1605 (JSmol) -101.8 -68.8 21.1 8.1 Terpyridyl(dimethyl)chlorotin(iv) dimethyl(trichloro)stannate(iv) (SNTPYR10)
1606 (JSmol) -618.6 -526.0 55.3 48.9 bis(mu-2-hydroxo)-diaqua-hexachloro-tin(iv) benzene solvate monohydrate (GIMYEH)
1607 (JSmol) -196.4 -131.7 22.2 31.7 catena(bis(Tetraethylammonium) (mu-3-thio)-hexakis(mu-2-thio)-tri-tin(iv)) (GIRHIY)
1608 (JSmol) -370.7 -288.1 9.5 13.4 catena-(bis(Tetramethylammonium) (mu-3-sulfido)-hexakis(mu-2-sulfido)-tri-tin monohydrate) (YAZNOC)
1747 (JSmol) -34.3 -67.7 -84.7 15.5 38.2 Tin(ii) iodide (SnI2)
1800 (JSmol) -173.8 -176.0 15.2 18.3 catena-(bis(4-iodobutylammonium) bis(mu-2-iodo)-di-iodo-tin) (BIVLUO)