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 14 Technetium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 4.51 kcal/mol, for 1 solids
Average unsigned error in PM6-D3H4 HoF: 184.20 kcal/mol, for 1 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1422 (JSmol) 0.0 4.5 184.2 27.0 94.9 Technetium (Tc) (ICSD 653014) hcp
1423 (JSmol) -15.2 -44.6 25.6 76.7 Technetium(iv) tetrachloride (TcCl4) (ICSD 26055)
1424 (JSmol) -295.8 2409.1 37.1 -.- Technetium(vi) hexafluoride (TcF6) (ICSD 1211848)
1425 (JSmol) -138.9 -148.6 25.0 27.5 Tetramethylammonium pertechnetate (DUGNEY10)
1426 (JSmol) -896.2 -723.6 21.0 30.2 bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
1427 (JSmol) -229.4 -170.2 22.4 33.3 bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) (JEPQOL)
1428 (JSmol) -448.9 -494.4 31.6 35.0 trans-Dichloro-tetrakis(trimethylphosphine)-technetium(iii) hexafluorophosphate (QESMOQ)
1429 (JSmol) -737.6 -785.1 15.4 11.4 tris(2,2-Bipyridyl)-technetium(ii) bis(hexafluorophosphate) (SUDZOG)
1430 (JSmol) -216.0 -158.9 24.9 55.3 fac-Tricarbonyl-(1,4,7-trithiacyclononane)-technetium(i) bromide (NUMRES)
1431 (JSmol) -181.0 -101.1 30.0 32.4 Tetrabutylammonium pentabromo-(tetrahydrothiophene)-technetate(iv) (WAJFUJ)
1432 (JSmol) -140.2 -165.9 29.5 34.2 (3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertechnetate (GEBLOO)
1433 (JSmol) -1113.3 -1192.7 20.7 40.2 Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSSAU)
1709 (JSmol) -190.5 -181.9 35.5 24.2 Trimethylenediamine-dioxo-technetium(v) iodide monohydrate (NIPRIN)
1710 (JSmol) -112.3 -133.3 22.8 23.8 trans-Dioxo-bis(ethylenediamine)-technetium iodide (BEWREA)