Accuracy
Co(II)Cp2 (DCYPCO)
3444 Co(II)Cp2 (DCYPCO)
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Geometry predicted using PM7
ΔHf: 52.0 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.
UHF PULAY PM7
Co(II)Cp2 (DCYPCO)
H=52.0 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.99346954 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.45225026 +1 69.9155064 +1 0.0000000 +0 2 1 0
C 1.45387667 +1 107.1123805 +1 -56.8796599 +1 3 2 1
C 1.45340119 +1 108.4737943 +1 -5.9788108 +1 4 3 2
C 1.46133473 +1 71.0369709 +1 -118.2065350 +1 2 1 3
C 1.99384614 +1 156.8183888 +1 -166.8469630 +1 1 3 2
C 1.45683459 +1 67.9962607 +1 78.6389093 +1 7 1 6
C 1.46332625 +1 107.2805170 +1 60.1256567 +1 8 7 1
C 1.43783719 +1 108.8642921 +1 4.0559395 +1 9 8 7
C 1.45855480 +1 69.4166361 +1 119.3547350 +1 7 1 8
H 1.07090263 +1 132.0896850 +1 -121.0141778 +1 2 1 6
H 1.06945985 +1 126.4223989 +1 -175.6821211 +1 3 2 4
H 1.07190125 +1 125.3779877 +1 -170.0618300 +1 4 3 5
H 1.06981738 +1 125.5368317 +1 -172.3673016 +1 5 4 3
H 1.07159751 +1 125.0150040 +1 -125.9527347 +1 6 2 1
H 1.06930719 +1 132.4708426 +1 120.7786391 +1 7 1 11
H 1.06969466 +1 126.2375626 +1 171.8848660 +1 8 7 9
H 1.07250506 +1 124.7142973 +1 171.3875027 +1 9 8 10
H 1.06680301 +1 126.7050138 +1 172.3895311 +1 10 9 8
H 1.07225301 +1 124.9255339 +1 126.1352302 +1 11 7 1