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

Mo(III)2Cl9(3-) (FAFSOU01)   4911 Mo(III)2Cl9(3-) (FAFSOU01)

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    #  Species Formula
  4901 Mo2O6O6Mo2
  4902 Molybdenum trioxide, dimerO6Mo2
  4903 Molybdenum acetate (Geo)C8H12O8Mo2
  4904 Mo2(Acet)4C8H12O8Mo2
  4905 Molybdenum diacetate, dimer (Geo)C8H12O8Mo2
  4906 Molybdenum diacetate, dimerC8H12O8Mo2
  4907 Mo2(CO)10 dianion (Geo)C10O10Mo2
  4908 Mo2(CO)10 dianionC10O10Mo2
  4909 Mo2Cl6O2(2-) (BELWAQ) (Geo)O2Cl6Mo2
  4910 Mo(III)2Cl9(3-) (FAFSOU01) (Geo)Cl9Mo2
  4911 Mo(III)2Cl9(3-) (FAFSOU01) Cl9Mo2
  4912 Mo2Br6O2(2-) (BELWEU) (Geo)O2Br6Mo2
  4913 Mo2Br6O2(2-) (BELWEU)O2Br6Mo2
  4914 Mo2Br9, trianion (Geo)Br9Mo2
  4915 Technetium, 8P(u) stateTc
  4916 Technetium, atomTc
  4917 Tc(Cp)(C6H6)C11H11Tc
  4918 Tc(Cp)(C6H6) (Geo)C11H11Tc
  4919 Tc(Cp)2C (VIXRAV) (Geo)C15H19Tc
  4920 Tc(Cp)2C (VIXRAV)C15H19Tc
  4921 Tc(II)(NH3)6H18N6Tc


ΔHf: -246.6 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=-3 UHF SEPTET PM7
Mo(III)2Cl9(3-) (FAFSOU01)
 H=-246.6 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.43849083 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.43539100 +1   86.5011232 +1    0.0000000 +0     1     2     0
 Cl     2.43441760 +1   86.0261869 +1   86.7280127 +1     1     2     3
 Cl     2.57545988 +1  172.7770991 +1  125.4549575 +1     1     2     4
 Cl     2.57849471 +1   99.0285416 +1 -174.3461768 +1     1     2     3
 Cl     2.58266015 +1  100.7797421 +1   75.7223304 +1     1     2     6
 Mo     3.69076163 +1  128.5723337 +1  -38.8153241 +1     1     2     7
 Cl     2.43545246 +1  127.6715225 +1    1.2742460 +1     8     1     2
 Cl     2.43494865 +1  127.9689691 +1  120.4638242 +1     8     1     9
 Cl     2.43461196 +1  127.4252388 +1  119.9313199 +1     8     1    10