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DHf: 90.7 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.: 12.5 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.
CHARGE=1 PULAY niobium(V) tetrabromide, cation I=12.518 IR=PW91D H=90.7 HR=PW91D Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Nb 2.38544693 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Br 2.38546456 +1 109.4849033 +1 0.0000000 +0 2 1 0 0.0000 Br 2.38543856 +1 109.4456556 +1 -119.9678903 +1 2 1 3 0.0000 Br 2.38545392 +1 109.4827633 +1 -119.9795565 +1 2 1 4 0.0000