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

tantalum(v) oxide trichloride   7318 Tantalum(V) oxide trichloride

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    #  Species Formula
  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 trichloride OCl3Ta
  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
  7325 Ta(IV)Cl4N2 (LATVUX)C10H10N2Cl4Ta
  7326 Tantalum pentachloride (Geo)Cl5Ta
  7327 Tantalum(V) pentachlorideCl5Ta
  7328 Ta(V)Cl6(-) (EMUCOE) (Geo)Cl6Ta


ΔHf: -219.3 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: 1.1 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.
  
 PM7
Tantalum(V) oxide trichloride
 D=1.109 DR=PW91D H=-219.3 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ta     1.66406933 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.35943283 +1   97.9005091 +1    0.0000000 +0     2     1     0
 Cl     2.35937453 +1   97.9097771 +1  119.9543615 +1     2     1     3
 Cl     2.35954220 +1   97.8855041 +1  120.0029832 +1     2     1     4