Accuracy
co(ii)(h2o)6
3469 Co(II)(H2O)6
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Geometry predicted using PM7
ΔHf: 58.3 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 QUARTET PM7
Co(II)(H2O)6
H=58.3 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.00320299 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.14323936 +1 106.8246135 +1 0.0000000 +0 1 2 0
O 2.12710771 +1 102.7165459 +1 109.4517207 +1 1 2 3
O 2.14288469 +1 73.5891946 +1 70.7502629 +1 1 2 4
O 2.12676478 +1 77.1438300 +1 109.3073972 +1 1 2 5
O 2.00354067 +1 102.8272337 +1 179.5787845 +1 1 6 2
H 0.99877076 +1 104.9729893 +1 -83.3856145 +1 2 1 3
H 1.01709439 +1 102.9756081 +1 -106.4668685 +1 2 1 8
H 1.01645592 +1 102.8465734 +1 10.7744621 +1 7 1 3
H 0.99851176 +1 105.5147545 +1 -106.6019028 +1 7 1 10
H 0.98123490 +1 128.6064128 +1 -56.6512448 +1 4 1 2
H 0.98572173 +1 114.5390924 +1 -136.5890837 +1 4 1 12
H 0.98181636 +1 127.1964711 +1 -118.8502452 +1 6 1 2
H 0.98653601 +1 113.8851106 +1 133.1459290 +1 6 1 14
H 0.98203334 +1 128.1836372 +1 60.6462171 +1 3 1 2
H 0.98746610 +1 109.6165594 +1 -130.1216805 +1 3 1 16
H 0.98214981 +1 128.2822051 +1 119.9885085 +1 5 1 2
H 0.98751330 +1 109.4670694 +1 129.8744804 +1 5 1 18