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

Tc(V)S2O3(-) (ASMETE)   4963 Tc(V)S2O3(-) (ASMETE)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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
  4962 Tc(V)S2O3(-) (ASMETE) (Geo)C4H8O3S2Tc
  4963 Tc(V)S2O3(-) (ASMETE) C4H8O3S2Tc
  4964 Tc(VI)S3N3 (BUMCER) (Geo)C18H15N3S3Tc
  4965 Tc(VI)S3N3 (BUMCER)C18H15N3S3Tc
  4966 Tc(V)S4O(-) (PATXTC) (Geo)C4H8OS4Tc
  4967 Tc(V)S4O(-) (PATXTC)C4H8OS4Tc
  4968 Tc(V)S4O(-) (BATMTC) (Geo)C4H8O3S4Tc
  4969 Tc(V)S4O(-) (BATMTC)C4H8O3S4Tc
  4970 Technetium(I) chloride (Geo)ClTc
  4971 Technetium(I) chlorideClTc
  4972 Tc(Cp)2Cl (VICLIC) (Geo)C10H10ClTc
  4973 Tc(Cp)2Cl (VICLIC)C10H10ClTc


ΔHf: -166.5 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.
  
 CHARGE=-1 UHF PM7
Tc(V)S2O3(-) (ASMETE)
 H=-166.5 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.35686669 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.37714534 +1   94.1927687 +1    0.0000000 +0     1     2     0
  O     1.94926801 +1   86.7765603 +1  167.5338218 +1     1     2     3
  O     1.93557399 +1  100.3933154 +1  -82.4498424 +1     1     2     4
  O     1.66584138 +1  118.2117612 +1  179.6541954 +1     1     2     5
  C     1.38318574 +1  113.2580374 +1   31.0106070 +1     4     1     2
  C     1.53639741 +1  111.4548885 +1  -55.2628605 +1     7     4     1
  C     1.38250877 +1  117.6826674 +1  -64.2612608 +1     5     1     2
  C     1.53209333 +1  111.4544573 +1  -52.2132961 +1     9     5     1
  H     1.10913266 +1  104.7985108 +1 -119.3168620 +1     7     4     8
  H     1.11012719 +1  110.2735446 +1 -115.1707410 +1     7     4    11
  H     1.09747666 +1  111.6359751 +1  171.1601926 +1     8     7     4
  H     1.10248314 +1  110.5391914 +1  120.0393359 +1     8     7    13
  H     1.10923793 +1  109.8534823 +1  125.2057799 +1     9     5    10
  H     1.10901816 +1  104.5466307 +1  115.0032930 +1     9     5    15
  H     1.09869500 +1  111.5360742 +1  166.5074336 +1    10     9     5
  H     1.10140292 +1  111.0507812 +1  120.1230531 +1    10     9    17