Accuracy

tc(co)5f   4952 Tc(CO)5F

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    #  Species Formula
  4942 Tc(II)(H2O)6 (Geo)H12O6Tc
  4943 Technetium hexacarbonyl, cation (Geo)C6O6Tc
  4944 Technetium hexacarbonyl, cationC6O6Tc
  4945 Tc(III)O6 (KABMIJ) (Geo)C15H21O6Tc
  4946 Tc(III)O6 (KABMIJ)C15H21O6Tc
  4947 Tc(IV)O6 (VOFHAZ) (Geo)C14H30N2O6Tc
  4948 Tc(IV)O6 (VOFHAZ)C14H30N2O6Tc
  4949 Technetium(I) fluoride (Geo)FTc
  4950 Technetium(III) oxide fluoride (Geo)OFTc
  4951 Technetium(III) oxide fluorideOFTc
  4952 Tc(CO)5F C5O5FTc
  4953 Tc(CO)5F (Geo)C5O5FTc
  4954 Technetium(III) trifluoride (Geo)F3Tc
  4955 Technetium(III) trifluorideF3Tc
  4956 Tc(V)C4NO(2-) (PAFHAF) (Geo)C5N5OSTc
  4957 Tc(V)C4NO(2-) (PAFHAF)C5N5OSTc
  4958 Tc(V)N2S2O2(+) (SOXMIB) (Geo)C12H26N2O2S2Tc
  4959 Tc(V)N2S2O2(+) (SOXMIB)C12H26N2O2S2Tc
  4960 Tc(V)S2O3(-) (ASMETE) (Geo)C4H8O3S2Tc
  4961 Tc(V)S2O3(-) (ASMETE)C4H8O3S2Tc
  4962 Tc(VI)S3N3 (BUMCER) (Geo)C18H15N3S3Tc


ΔHf: -224.0 kcal/mol,     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.
Dipole: 2.8 Debye,     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.
I.P.: 6.3 eV,     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.
  
 PM7
Tc(CO)5F
 I=6.26 IR=PW91D D=2.796 DR=PW91D H=-224.0 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.00387229 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.00430982 +1   89.3600572 +1    0.0000000 +0     1     2     0
  C     2.00471808 +1   89.3050361 +1  166.8043754 +1     1     2     3
  C     1.95192515 +1   95.9644414 +1   96.6764987 +1     1     2     4
  C     2.00428106 +1   96.4950159 +1 -179.9913087 +1     1     5     2
  F     1.88068342 +1   83.9277025 +1  -83.3209991 +1     1     2     4
  O     1.14124044 +1  134.7492756 +1  179.9732576 +1     4     2     1
  O     1.14896602 +1  137.0055166 +1  179.9016891 +1     5     2     1
  O     1.14148966 +1  134.7365602 +1 -179.6884052 +1     3     2     1
  O     1.14165405 +1  134.7817008 +1 -179.4886078 +1     2     3     1
  O     1.14160637 +1  179.8518737 +1  127.1968149 +1     6     1     5