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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 KING UHF RELSCF=50 Nb6Br12, dication <Nb-Nb> <><> <><><> <><><> <><><> <Nb-Br> GR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Nb 2.91080900 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Nb 2.87088178 +1 90.3085912 +1 0.0000000 +0 2 1 0 0.0000 Nb 4.48726858 +1 72.8226551 +1 -36.6108196 +1 3 2 1 0.0000 Nb 2.99782411 +1 89.9806203 +1 -58.5407578 +1 2 1 3 0.0000 Nb 4.48949521 +1 39.7451123 +1 58.5443781 +1 2 1 5 0.0000 Br 2.63463300 +1 131.1997721 +1 -99.6225418 +1 2 1 6 0.0000 Br 2.68625970 +1 86.4239006 +1 -91.0954158 +1 4 3 2 0.0000 Br 2.64140852 +1 100.6674134 +1 -127.0599276 +1 4 3 8 0.0000 Br 2.80946160 +1 52.3146417 +1 149.8847112 +1 2 1 7 0.0000 Br 2.66359221 +1 101.3057474 +1 -96.4237518 +1 3 2 4 0.0000 Br 2.69629229 +1 130.5051591 +1 164.7622003 +1 3 2 11 0.0000 Br 2.64029252 +1 133.0085458 +1 -43.4014750 +1 1 2 3 0.0000 Br 2.81830541 +1 52.4095657 +1 149.7975481 +1 1 2 13 0.0000 Br 2.66281409 +1 56.8698892 +1 111.8416067 +1 3 2 12 0.0000 Br 2.80888909 +1 37.5092134 +1 59.5507611 +1 4 3 9 0.0000 Br 2.64384689 +1 131.1491565 +1 -6.7042320 +1 1 2 14 0.0000 Br 2.68749407 +1 50.2379828 +1 100.2576171 +1 2 1 10 0.0000