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DHf: 86.6 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 QUINTET SYMMETRY Mo(II)(H2O)6 H=86.6 HR=PW91D Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 2.40527064 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.40527064 +0 59.8948543 +1 0.0000000 +0 1 2 0 0.0000 O 2.40527064 +0 93.0768574 +1 51.5816136 +1 1 2 3 0.0000 O 2.40527064 +0 79.5581638 +1 143.7641466 +1 1 2 4 0.0000 O 2.40527064 +0 96.5305452 +1 57.0355880 +1 1 2 5 0.0000 O 2.40527064 +0 83.6160189 +1 173.6795222 +1 1 6 2 0.0000 H 0.97107412 +1 124.6196823 +1 13.0850011 +1 2 1 3 0.0000 H 0.96874795 +1 127.0383990 +1 175.8116378 +1 2 1 8 0.0000 H 0.96961560 +1 126.7733325 +1 -80.7528850 +1 7 1 4 0.0000 H 0.97122431 +1 125.5219818 +1 171.7302261 +1 7 1 10 0.0000 H 0.97983662 +1 121.9785452 +1 71.5063080 +1 4 1 2 0.0000 H 0.97599313 +1 125.0899818 +1 146.3567228 +1 4 1 12 0.0000 H 0.98007182 +1 126.3007217 +1 -162.9584676 +1 6 1 2 0.0000 H 0.98090066 +1 125.2848676 +1 -157.2076103 +1 6 1 14 0.0000 H 0.98811437 +1 124.6307406 +1 91.5617051 +1 3 1 2 0.0000 H 0.98539029 +1 127.3198203 +1 155.6388616 +1 3 1 16 0.0000 H 0.97642229 +1 126.7372162 +1 85.9935256 +1 5 1 2 0.0000 H 0.97630280 +1 126.2547681 +1 168.8081942 +1 5 1 18 0.0000