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DHf: 292.7 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 Mo(II)(NH3)6 H=292.7 HR=PW91D Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 N 2.34621994 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 N 2.34467025 +1 89.2288808 +1 0.0000000 +0 1 2 0 0.0000 N 2.40440843 +1 89.7744911 +1 179.9688274 +1 1 3 2 0.0000 N 2.40479537 +1 89.6262251 +1 179.2577811 +1 1 2 3 0.0000 N 4.52552862 +1 81.5515007 +1 -145.3976586 +1 1 2 5 0.0000 H 1.01497062 +1 93.5120765 +1 99.2728877 +1 6 1 2 0.0000 H 1.01596452 +1 115.0735828 +1 -109.5865341 +1 6 1 7 0.0000 H 1.02699231 +1 113.4735774 +1 28.0598153 +1 5 1 2 0.0000 H 1.02787409 +1 113.6378462 +1 -119.8250060 +1 5 1 9 0.0000 H 1.02794252 +1 113.5891156 +1 -70.6920001 +1 4 1 3 0.0000 H 1.02757964 +1 113.3255634 +1 119.7616020 +1 4 1 11 0.0000 H 1.02455868 +1 115.6396664 +1 -164.8797101 +1 3 1 2 0.0000 H 1.06955756 +1 112.2469118 +1 -119.4738583 +1 3 1 13 0.0000 H 1.02496850 +1 114.9267836 +1 -21.4041648 +1 2 1 3 0.0000 H 1.02483571 +1 115.0446454 +1 -121.4858037 +1 2 1 15 0.0000 N 4.53130844 +1 34.4741691 +1 -131.5181370 +1 1 2 6 0.0000 H 1.01491679 +1 94.2723742 +1 -156.5609770 +1 17 1 2 0.0000 H 1.01620698 +1 112.4726006 +1 -109.2334743 +1 17 1 18 0.0000 H 1.07053863 +1 112.3997413 +1 -119.4299532 +1 2 1 16 0.0000 H 1.02597608 +1 114.5436196 +1 -118.9399199 +1 3 1 14 0.0000 H 1.02609521 +1 114.5153980 +1 119.8598436 +1 4 1 12 0.0000 H 1.02654022 +1 114.2648891 +1 -120.4755820 +1 5 1 10 0.0000 H 1.01715980 +1 127.5302950 +1 -137.3094315 +1 6 1 8 0.0000 H 1.01701824 +1 129.4533999 +1 -136.0963307 +1 17 1 19 0.0000