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

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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)