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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 SYMMETRY UHF KING Nb6Cl12, dication <Nb-Nb> <Nb-Cl> GR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Nb 2.89607500 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Nb 2.89558795 +0 90.0000000 +0 0.0000000 +0 2 1 0 0.0000 Nb 2.89558795 +0 90.0000000 +0 0.0000000 +0 3 2 1 0.0000 Nb 2.89558795 +0 60.0000000 +0 -54.7356100 +0 2 1 3 0.0000 Nb 2.89558795 +0 60.0000000 +0 109.4712210 +0 2 1 5 0.0000 Cl 2.49067700 +1 97.4602096 +1 -152.2772183 +1 2 1 6 0.0000 Cl 2.48273470 +0 97.6156317 +1 -97.3734278 +1 4 3 2 0.0000 Cl 2.48273470 +0 97.4643373 +1 -165.1263272 +1 4 3 8 0.0000 Cl 2.48273470 +0 97.4802088 +1 -164.9373042 +1 2 1 7 0.0000 Cl 2.48273470 +0 97.6296408 +1 -97.3812688 +1 3 2 4 0.0000 Cl 2.48273470 +0 97.4610141 +1 -165.0723023 +1 3 2 11 0.0000 Cl 2.48273470 +0 97.4228140 +1 -97.5424600 +1 1 2 3 0.0000 Cl 2.48273470 +0 97.4637568 +1 -164.9266939 +1 1 2 13 0.0000 Cl 2.48273470 +0 54.6476897 +1 82.6118991 +1 3 2 12 0.0000 Cl 2.48273470 +0 54.6601089 +1 82.3374580 +1 4 3 9 0.0000 Cl 2.48273470 +0 144.6586607 +1 -98.2366240 +1 1 2 14 0.0000 Cl 2.48273470 +0 54.6259040 +1 -179.1223199 +1 1 2 17 0.0000