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DHf: -282.3 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.
I.P.: 3.5 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.
SYMMETRY CHARGE=-1 PULAY Niobium(V) hexachloride, anion I=3.540 IR=PW91D H=-282.3 HR=PW91D Cl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Nb 2.38015357 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Cl 2.38015357 +1 90.0000000 +1 0.0000000 +0 2 1 0 0.0000 Cl 2.38015357 +1 90.0000000 +1 180.0000000 +1 2 3 1 0.0000 Cl 2.38015357 +1 90.0000000 +1 180.0000000 +1 2 4 3 0.0000 Cl 2.38015357 +1 90.0000000 +1 90.0000000 +1 2 3 4 0.0000 Cl 2.38015357 +1 90.0000000 +1 -90.0000000 +1 2 3 4 0.0000