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 14 Technetium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 4.47 kcal/mol, for 1 solids
Average unsigned error in PM6-D3H4 HoF: 184.21 kcal/mol, for 1 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1418  (JSmol)     0.0         4.5      184.2       27.0   95.1   Technetium (Tc) (ICSD 653014) hcp
  1419  (JSmol)               -14.6      -44.6       26.3   76.8   Technetium(iv) tetrachloride (TcCl4) (ICSD 26055)
  1420  (JSmol)              -294.8     6937.9       35.4    -.-   Technetium(vi) hexafluoride (TcF6) (ICSD 1211848)
  1421  (JSmol)              -137.7     -148.6       25.0   27.6   Tetramethylammonium pertechnetate (DUGNEY10)
  1422  (JSmol)              -893.2     -723.5       20.4   30.1   bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
  1423  (JSmol)              -228.4     -169.5       22.3   31.3   bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) (JEPQOL)
  1424  (JSmol)              -449.1     -494.3       31.7   35.2   trans-Dichloro-tetrakis(trimethylphosphine)-technetium(iii) hexafluorophosphate (QESMOQ)
  1425  (JSmol)              -736.0     -785.1       15.6   11.2   tris(2,2-Bipyridyl)-technetium(ii) bis(hexafluorophosphate) (SUDZOG)
  1426  (JSmol)              -203.5     -158.9       24.4   55.4   fac-Tricarbonyl-(1,4,7-trithiacyclononane)-technetium(i) bromide (NUMRES)
  1427  (JSmol)              -182.1     -100.3       30.1   32.6   Tetrabutylammonium pentabromo-(tetrahydrothiophene)-technetate(iv) (WAJFUJ)
  1428  (JSmol)              -138.4     -165.9       28.4   34.2   (3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertechnetate (GEBLOO)
  1429  (JSmol)             -1113.3    -1191.6       20.7   40.8   Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSSAU)
  1702  (JSmol)              -182.1     -183.1       35.2   25.6   Trimethylenediamine-dioxo-technetium(v) iodide monohydrate (NIPRIN)
  1703  (JSmol)              -101.8     -133.3       15.9   23.8   trans-Dioxo-bis(ethylenediamine)-technetium iodide (BEWREA)