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DHf: 87.5 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.
CHARGE=2 UHF RELSCF=1 Nb6Br12, dication H=87.5 HR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Nb 2.91586101 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Nb 2.91739409 +1 89.1919258 +1 0.0000000 +0 2 1 0 0.0000 Nb 2.91638045 +1 90.8994338 +1 -0.0374266 +1 3 2 1 0.0000 Nb 2.91602711 +1 59.6019457 +1 -54.5817928 +1 2 1 3 0.0000 Nb 2.91699073 +1 59.5502094 +1 109.1743510 +1 2 1 5 0.0000 Br 2.68509778 +1 97.9486801 +1 -152.3057560 +1 2 1 6 0.0000 Br 2.68554987 +1 97.7981941 +1 -97.7489840 +1 4 3 2 0.0000 Br 2.68579970 +1 97.7878755 +1 -164.5415882 +1 4 3 8 0.0000 Br 2.68594037 +1 97.8831329 +1 -164.3244336 +1 2 1 7 0.0000 Br 2.66253313 +1 98.4204134 +1 -98.6948657 +1 3 2 4 0.0000 Br 2.66343526 +1 98.4058240 +1 -162.6884310 +1 3 2 11 0.0000 Br 2.66349478 +1 98.3863268 +1 -98.5650787 +1 1 2 3 0.0000 Br 2.66264649 +1 98.4436798 +1 -162.7618550 +1 1 2 13 0.0000 Br 2.65850551 +1 57.4181068 +1 81.3319073 +1 3 2 12 0.0000 Br 2.68584799 +1 56.4641716 +1 82.2202620 +1 4 3 9 0.0000 Br 2.65823749 +1 148.1472003 +1 -98.6641210 +1 1 2 14 0.0000 Br 2.68492231 +1 56.4408594 +1 82.1704967 +1 2 1 10 0.0000