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 17 Rhodium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.13 kcal/mol, for 3 solids
Average unsigned error in PM6-D3H4 HoF: 449.16 kcal/mol, for 3 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1450 (JSmol) 0.0 5.4 -109.3 47.2 58.0 Rhodium (Rh) (ICSD 52064) fcc
1451 (JSmol) -21.6 -553.5 40.4 80.2 Rhodium(V) pentafluoride (RhF5) (ICSD 10173)
1452 (JSmol) -71.5 -28.9 71.5 29.3 62.8 Rhodium(iii) trichloride (RhCl3) (ICSD 25764)
1453 (JSmol) 1.7 -.- 29.4 -.- Rhodium(iii) trifluoride (RhF3) (ICSD 62262)
1454 (JSmol) -3.6 -511.5 43.0 90.9 Rhodium(vi) hexafluoride (RhF6) (ICSD 1300606)
1455 (JSmol) -255.6 -136.1 30.2 37.4 bis(Dimethylglyoximato)diammine-rhodium(iii) bis(dimethylglyoximato) dichloro-rhodium(iii) tetrahydrate (ACGXRH)
1456 (JSmol) -930.9 -717.3 25.1 26.2 bis(mu-2-Hydroxo)-octa-aqua-di-rhodium(iii) tetrakis(mesitylsulfonate) octahydrate (VIPHAD01)
1457 (JSmol) -387.6 -111.0 47.2 35.6 tris(Guanidinium) hexachloro-rhodium(iii) monohydrate (NAMLES)
1458 (JSmol) 6.4 103.0 13.6 58.0 Rhodium(iii) tribromide (RhBr3) (ICSD 28245)
1459 (JSmol) -159.3 -111.0 19.5 41.4 tris((+-)-2,3-Butanediamine)-rhodium(iii) tribromide (CIFPOW)
1460 (JSmol) -267.1 -631.6 20.8 86.5 bis(1,2-Diammonioethane) hexabromo-rhodium(iii) bromide monohydrate (ZOKHEM)
1461 (JSmol) -82.0 -91.4 -1177.2 20.8 95.5 Rhodium(iii) oxide (Rh2O3) (ICSD 108941)
1462 (JSmol) 96.1 -21.0 27.8 74.3 Tetrathiacyclotetradecane-S,S',S'',S''')-rhodium(i) chloride acetonitrile solvate (DAHHEZ)
1463 (JSmol) -399.3 -201.3 15.4 66.8 tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroborate (ASUKOO)
1464 (JSmol) 51.3 50.9 17.9 89.8 Bromo-methyl-bis(carbonyl-cyclopentadienyl-rhodium) (MLDRHB10)
1773 (JSmol) 40.4 36.5 43.7 97.3 Rhodium(iii) triiodide (RhI3) (ICSD 541773)
1788 (JSmol) -109.8 -35.8 14.7 46.1 Tetra-n-propylammonium dicarbonyl-tetraiodo-rhodium(iii) (PRAIRH)