|
|
|
DHf: -54.9 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.
Bi2Br6 H=-54.9 HR=PW91D Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Bi 5.19632955 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Br 4.13891087 +1 30.9855263 +1 0.0000000 +0 2 1 0 0.0000 Br 4.13958244 +1 30.9835076 +1 -162.7988781 +1 1 2 3 0.0000 Br 2.66373344 +1 130.6098000 +1 103.6124446 +1 1 2 4 0.0000 Br 2.66421184 +1 119.8889913 +1 131.0740787 +1 1 2 5 0.0000 Br 2.66447674 +1 133.1422059 +1 107.4077269 +1 2 1 3 0.0000 Br 2.66389967 +1 116.9857421 +1 130.0873212 +1 2 1 7 0.0000