PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

tcfr   4951 Technetium(I) fluoride (Geo)

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    #  Species Formula
  4941 Technetium pentacarbonyl, anionC5O5Tc
  4942 Tc(II)(H2O)6 6AgH12O6Tc
  4943 Tc(II)(H2O)6H12O6Tc
  4944 Tc(II)(H2O)6 (Geo)H12O6Tc
  4945 Technetium hexacarbonyl, cation (Geo)C6O6Tc
  4946 Technetium hexacarbonyl, cationC6O6Tc
  4947 Tc(III)O6 (KABMIJ) (Geo)C15H21O6Tc
  4948 Tc(III)O6 (KABMIJ)C15H21O6Tc
  4949 Tc(IV)O6 (VOFHAZ) (Geo)C14H30N2O6Tc
  4950 Tc(IV)O6 (VOFHAZ)C14H30N2O6Tc
  4951 Technetium(I) fluoride (Geo) FTc
  4952 Technetium(III) oxide fluoride (Geo)OFTc
  4953 Technetium(III) oxide fluorideOFTc
  4954 Tc(CO)5FC5O5FTc
  4955 Tc(CO)5F (Geo)C5O5FTc
  4956 Technetium(III) trifluoride (Geo)F3Tc
  4957 Technetium(III) trifluorideF3Tc
  4958 Tc(V)C4NO(2-) (PAFHAF) (Geo)C5N5OSTc
  4959 Tc(V)C4NO(2-) (PAFHAF)C5N5OSTc
  4960 Tc(V)N2S2O2(+) (SOXMIB) (Geo)C12H26N2O2S2Tc
  4961 Tc(V)N2S2O2(+) (SOXMIB)C12H26N2O2S2Tc


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF FIELD=(0.01,0.02,0.03) RELSCF=1.D-3 SHIFT=30 PULAY PM7
Technetium(I) fluoride
 <Tc-F> GR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.95448000 +1    0.0000000 +0    0.0000000 +0     1     0     0