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 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: 15.20 kcal/mol, for 8 solids
Average unsigned error in PM6-D3H4 HoF: 40.31 kcal/mol, for 8 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1578  (JSmol)              -387.0     -345.0       32.5   13.8   (Pentamethyl-cyclopentadienyl)-tin tetrafluoroborate (PMCPSN10)
  1579  (JSmol)              -533.7     -508.5       16.3   16.2   15-Crown-5 diaqua-tetrachloro-tin(iv) (FANRUH)
  1580  (JSmol)  -138.1      -106.8      -65.8        6.8   25.5   Cassiterite (SnO2)
  1581  (JSmol)              -302.8     -299.5       24.8   18.2   Diammonium tetrafluoro-dimethyl-tin(iv) (LEVHUP)
  1582  (JSmol)              -576.5     -637.0       55.0   27.9   Potassium bis(oxalato)-tin(ii) monohydrate (KSNOXL)
  1583  (JSmol)              -619.7     -787.8       28.3   43.1   Potassium hexafluorostannate (K2SnF6) (ICSD 376982)
  1584  (JSmol)     0.0        -4.5      -95.2       63.1   94.0   Tin (Sn) (ICSD 652713)
  1585  (JSmol)     0.0        -6.8       12.9       67.1   27.2   Tin (cubic) (Sn) (ICSD 76040)
  1586  (JSmol)   -77.7       -62.4      -57.7       33.1   48.2   Tin(ii) chloride (SnCl2)
  1587  (JSmol)              -192.3     -151.3       72.2   27.6   Tin(ii) fluoride (SnF2)
  1588  (JSmol)   -67.1       -76.3      -27.6       53.8   43.2   Tin(ii) oxide (SnO) (ICSD 16481)
  1589  (JSmol)              -281.9     -280.6       46.2   20.2   Tin(iv) tetrafluoride (SnF4) (ICSD 78894)
  1590  (JSmol)              -580.8     -620.7       18.0   21.1   bis(3-Carboxyanilinium) hexafluorostannate(iv) (FICWAQ)
  1591  (JSmol)              -315.4     -256.7       18.9   16.0   bis(Trimethylammonium) hexachloro-tin(iv) (CADNOK)
  1592  (JSmol)              -437.9     -526.7       16.0   13.9   catena-(Diammonium (mu-2-methylenediphosphonato)-tin(ii)) (EQUWUI)
  1593  (JSmol)              -458.4     -384.1       33.1   15.2   catena-hexakis(mu-2-Chloro)-(h6-benzene)-dichloro-aluminium-tin benzene solvate (BENZSN10)
  1594  (JSmol)               -59.6      -46.2       45.8   36.2   Tin selenide (SnSe) (ICSD 52426)
  1595  (JSmol)               -33.5      -80.4       29.2   45.5   Tin(iv) diselenide (SnSe2) (ICSD 43594)
  1596  (JSmol)   -58.2       -71.1      -40.4       79.6   42.4   Tin (ii) bromide (SnBr2)
  1597  (JSmol)   -90.1       -98.9     -104.6       25.5   30.4   Tin(iv) tetrabromide (SnBr4) (ICSD 51570)
  1598  (JSmol)              -191.0     -216.4       14.2   23.8   bis(Dimethylammonium) hexabromo-tin(iv) (BUJPUR)
  1599  (JSmol)              -811.6     -755.2       13.2    9.4   Calcium bis(tris(acetato) tin(ii)) (TACSNC)
  1600  (JSmol)               -98.7      -68.8       21.1    8.1   Terpyridyl(dimethyl)chlorotin(iv) dimethyl(trichloro)stannate(iv) (SNTPYR10)
  1601  (JSmol)              -546.2     -526.2       23.2   49.0   bis(mu-2-hydroxo)-diaqua-hexachloro-tin(iv) benzene solvate monohydrate (GIMYEH)
  1602  (JSmol)              -196.2     -131.3       22.1   31.5   catena(bis(Tetraethylammonium) (mu-3-thio)-hexakis(mu-2-thio)-tri-tin(iv)) (GIRHIY)
  1603  (JSmol)              -370.0     -288.3        9.5   13.1   catena-(bis(Tetramethylammonium) (mu-3-sulfido)-hexakis(mu-2-sulfido)-tri-tin monohydrate) (YAZNOC)
  1740  (JSmol)   -34.3       -67.1      -84.7       15.5   38.2   Tin(ii) iodide (SnI2)
  1793  (JSmol)              -166.6     -175.2       15.2   18.5   catena-(bis(4-iodobutylammonium) bis(mu-2-iodo)-di-iodo-tin) (BIVLUO)