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 26 Indium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 8.48 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 18.99 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1561 (JSmol) -492.8 -452.6 22.0 20.3 (18-Crown-6)-potassium bis(Chloro-(2,3,4,5-tetramethylphospholyl-P)-indium) (JEZDUN)
1562 (JSmol) -215.9 -166.7 11.9 21.2 (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
1563 (JSmol) 0.0 -16.8 33.3 36.0 77.0 Indium (In) (ICSD 1711679)
1564 (JSmol) -130.9 -127.6 17.0 14.1 Indium trichloride (InCl3) (ICSD 1300752)
1565 (JSmol) -266.6 -227.4 62.3 7.1 Indium trifluoride (InF3) (ICSD 38306)
1566 (JSmol) -274.7 -235.3 18.5 15.6 Tetra-n-butylammonium tetrachloro-indium (BEFFOH)
1567 (JSmol) -1105.4 -1119.1 13.8 51.8 Tri-potassium bis(nitrilotriacetato)-indium(iii) pentahydrate (ZUFXAZ)
1568 (JSmol) -622.0 -592.5 16.3 25.9 catena-(Guanidinium bis(mu-2-sulfato-O,O')-diaqua-indium(iii)) (SISPOA)
1569 (JSmol) -644.2 -632.5 11.7 16.2 catena-(hexakis(mu-2-Oxalato)-hexa-aqua-tetra-indium tetradecahydrate) (BAPMIP)
1570 (JSmol) -448.4 -378.6 16.1 19.5 tetrakis(Dimethylammonium) hexachloro-indium(iii) chloride (FUVCAA)
1571 (JSmol) -506.6 -452.3 14.3 7.3 tris(Guanidinium) hexafluoro-indium(iii) (BUYFUW02)
1572 (JSmol) -1037.1 -1013.7 20.0 18.2 tris(Piperazinediium) bis(tris(pyridine-2,6-dicarboxylato-N,O,O')-indium(iii)) dodecahydrate (KEQGUJ)
1573 (JSmol) -29.9 71.4 7.5 6.2 tris(Tetraethylammonium) tris-(1,2-dicyanoethylene-1,2-dithiolato) indate(iii) (EACEIN)
1574 (JSmol) -14.0 -14.2 -20.9 0.5 7.3 Indium arsenide (InAs)
1575 (JSmol) -416.6 -419.1 38.2 45.4 Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
1576 (JSmol) -16.9 -26.0 33.7 15.6 Dimethylindium bromide (DMINBR)
1577 (JSmol) -102.5 -98.9 -127.4 11.2 20.3 Indium tribromide (InBr3) (ICSD 65198)
1578 (JSmol) -44.7 -61.9 13.2 18.3 Tribromo-tris(pyridine)-indium(iii) pyridine solvate (BEHWEQ)
1579 (JSmol) -220.1 -207.8 10.6 13.4 Tetra-n-butylammonium tetrabromo-indium (BEFGEY)
1580 (JSmol) -831.7 -760.1 23.9 20.4 catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
1581 (JSmol) -221.3 -229.1 -219.8 8.3 4.5 Indium(iii) oxide (In2O3) (ICSD 14388)
1582 (JSmol) -535.6 -329.0 27.0 18.5 catena-(Di-n-propylammonium tris(mu-3-sulfido)-heptakis(mu-2-sulfido)-mercapto-hexa-indium) (JIWQUB)
1715 (JSmol) -48.1 -66.2 28.5 20.7 bis(mu-2-Tellurido)-tetrakis(1,2-diaminoethane-N,N')-di-indium(iii) bis(iodide) (BOKLET)
1774 (JSmol) -56.9 -70.9 -85.3 53.9 48.2 Indium triiodide (InI3) (ICSD 1251069)
1790 (JSmol) -196.3 -153.4 9.0 19.4 Tetra-n-butylammonium tetraiodo-indate(iii) (AHOMIT)
1834 (JSmol) -39.6 -16.3 53.5 51.3 Cesium tetramethylindate (CMEIND)