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DHf: -4.5 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 KING Nb6Cl12, dication H=-4.5 HR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Nb 2.90344462 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Nb 2.90318267 +1 91.0212059 +1 0.0000000 +0 2 1 0 0.0000 Nb 2.90496101 +1 88.9773345 +1 0.0658554 +1 3 2 1 0.0000 Nb 2.87899506 +1 60.2586047 +1 -54.4571903 +1 2 1 3 0.0000 Nb 2.87676400 +1 60.3268666 +1 108.9827320 +1 2 1 5 0.0000 Cl 2.50426565 +1 96.8715816 +1 -151.5775564 +1 2 1 6 0.0000 Cl 2.50322683 +1 96.9678350 +1 -97.0751563 +1 4 3 2 0.0000 Cl 2.50350198 +1 96.9570284 +1 -165.8707222 +1 4 3 8 0.0000 Cl 2.50265599 +1 97.0070533 +1 -165.8236468 +1 2 1 7 0.0000 Cl 2.54229406 +1 96.1305434 +1 -95.8344913 +1 3 2 4 0.0000 Cl 2.54247879 +1 96.0188406 +1 -168.2901049 +1 3 2 11 0.0000 Cl 2.54287348 +1 95.9331281 +1 -95.9797458 +1 1 2 3 0.0000 Cl 2.54173150 +1 96.1025118 +1 -168.1559606 +1 1 2 13 0.0000 Cl 2.54155611 +1 53.9580574 +1 84.2335406 +1 3 2 12 0.0000 Cl 2.49044250 +1 55.5855143 +1 82.9150292 +1 4 3 9 0.0000 Cl 2.54235905 +1 142.9458049 +1 -96.1563770 +1 1 2 14 0.0000 Cl 2.54217757 +1 53.9364356 +1 -179.7462006 +1 1 2 17 0.0000