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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 4.48 kcal/mol, for 1 solids
Average unsigned error in PM6 HoF: 188.13 kcal/mol, for 1 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1352 (JSmol) 0.0 4.5 188.1 26.9 92.2 Technetium (Tc) (ICSD 653014) hcp
1353 (JSmol) -139.6 -151.1 19.4 23.5 Tetramethylammonium pertechnetate (DUGNEY10)
1354 (JSmol) -282.7 -259.6 13.6 27.2 Technetium(vi) hexafluoride (TcF6) (ICSD 1211848)
1355 (JSmol) -749.2 -729.9 11.8 11.2 tris(2,2-Bipyridyl)-technetium(ii) bis(hexafluorophosphate) (SUDZOG)
1356 (JSmol) -895.8 -719.6 21.5 29.8 bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
1357 (JSmol) -448.6 -521.4 31.8 38.7 trans-Dichloro-tetrakis(trimethylphosphine)-technetium(iii) hexafluorophosphate (QESMOQ)
1358 (JSmol) -17.0 -39.4 23.7 73.1 Technetium(iv) tetrachloride (TcCl4) (ICSD 26055)
1359 (JSmol) -222.2 -176.4 16.7 28.3 bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) (JEPQOL)
1360 (JSmol) -131.7 -153.1 17.7 55.2 fac-Tricarbonyl-(1,4,7-trithiacyclononane)-technetium(i) bromide (NUMRES)
1361 (JSmol) -167.5 -127.4 31.2 31.7 Tetrabutylammonium pentabromo-(tetrahydrothiophene)-technetate(iv) (WAJFUJ)
1362 (JSmol) -136.8 -161.0 23.4 25.2 (3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertechnetate (GEBLOO)
1363 (JSmol) -1108.3 -1161.1 22.4 40.4 Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSSAU)
1636 (JSmol) -109.2 -109.3 15.6 14.4 trans-Dioxo-bis(ethylenediamine)-technetium iodide (BEWREA)
1637 (JSmol) -178.3 -169.8 24.1 21.0 Trimethylenediamine-dioxo-technetium(v) iodide monohydrate (NIPRIN)