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

Ta(Cp)2Cl2 (KOKPIJ)   7314 Ta(Cp)2Cl2 (KOKPIJ)

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    #  Species Formula
  7304 Tantalum(V) hexafluoride, anionF6Ta
  7305 Ta(V)S8 (COKXEF10) (Geo)C15H30N3S8Ta
  7306 Ta(V)S8 (COKXEF10)C15H30N3S8Ta
  7307 Ta(V)S8(+) (MTCTAC10) (Geo)C12H24N4S8Ta
  7308 Ta(V)S8(+) (MTCTAC10)C12H24N4S8Ta
  7309 Ta(IV)C2Cl2N2 (BPYCTA) (Geo)C14H20N2ClTa
  7310 Ta(IV)C2Cl2N2 (BPYCTA)C14H20N2ClTa
  7311 Ta(Cp)C4Cl2 (CIWFOD10) (Geo)C9H11Cl2Ta
  7312 Ta(Cp)C4Cl2 (CIWFOD10)C9H11Cl2Ta
  7313 Ta(Cp)2Cl2 (KOKPIJ) (Geo)C10H10Cl2Ta
  7314 Ta(Cp)2Cl2 (KOKPIJ) C10H10Cl2Ta
  7315 Tantalum(III) trichloride (Geo)Cl3Ta
  7316 Tantalum(III) trichlorideCl3Ta
  7317 Ta(III)N3Cl3 (NAFSAO) (Geo)C15H15N3Cl3Ta
  7318 Tantalum(V) oxide trichlorideOCl3Ta
  7319 Tantalum(V) oxide trichloride (Geo)OCl3Ta
  7320 Ta(V)S3Cl3 (CIFMAF) (Geo)C14H14S3Cl3Ta
  7321 Ta(V)S3Cl3 (CIFMAF)C14H14S3Cl3Ta
  7322 Tantalum(V) tetrachloride, cation (Geo)Cl4Ta
  7323 Tantalum(V) tetrachloride, cationCl4Ta
  7324 Ta(IV)Cl4N2 (LATVUX) (Geo)C10H10N2Cl4Ta


ΔHf: 17.9 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.
  
 UHF PM7
Ta(Cp)2Cl2 (KOKPIJ)
 H=17.9 HR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.37876561 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.43739060 +1  118.4862839 +1    0.0000000 +0     1     2     0
  C     2.78364041 +1   98.1251330 +1  -82.0834628 +1     1     2     3
  C     1.41606208 +1   67.2893491 +1  -53.6011927 +1     4     1     2
  C     1.46207349 +1  107.7274199 +1  -64.0307670 +1     5     4     1
  C     1.44906010 +1  107.0588198 +1   -2.3076674 +1     6     5     4
  C     1.43628398 +1   76.1969037 +1 -117.2847996 +1     4     1     5
  C     2.46984776 +1  100.7539758 +1 -140.4773293 +1     1     2     4
  C     1.44555715 +1   80.4350263 +1 -163.1377312 +1     9     1     2
  C     1.42112000 +1  108.0030100 +1   71.3492156 +1    10     9     1
  C     1.43433857 +1  108.6130308 +1    1.0032515 +1    11    10     9
  C     1.46057349 +1   77.0703244 +1  110.2159888 +1     9     1    10
  H     1.07984063 +1  125.5374202 +1 -123.4001837 +1     4     1     8
  H     1.08271773 +1  126.7937981 +1 -172.8252321 +1     5     4     6
  H     1.08343806 +1  125.1302543 +1 -166.0355722 +1     6     5     7
  H     1.07887481 +1  125.4001052 +1 -170.4563304 +1     7     6     5
  H     1.07953539 +1  125.1076391 +1 -124.2674267 +1     8     4     1
  H     1.08254805 +1  120.1480179 +1  123.3656355 +1     9     1    13
  H     1.07859896 +1  125.5498500 +1  172.8215339 +1    10     9    11
  H     1.07988513 +1  125.9920197 +1  175.9772315 +1    11    10    12
  H     1.07988646 +1  125.2177085 +1  176.0351823 +1    12    11    10
  H     1.08290200 +1  125.1559356 +1  114.0896303 +1    13     9     1