PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)(h2o)6
5359 Cd(II)(H2O)6
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ΔHf: 26.0 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.
CHARGE=2 PM7
Cd(II)(H2O)6
H=26.0 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.26708456 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.26706028 +1 89.7543058 +1 0.0000000 +0 1 2 0
O 2.26747129 +1 90.2375190 +1 90.0639765 +1 1 2 3
O 2.26741874 +1 90.2103824 +1 89.6936149 +1 1 2 4
O 2.26699041 +1 89.9347925 +1 90.3575449 +1 1 2 5
O 2.26738299 +1 90.0584513 +1 179.7405853 +1 1 6 2
H 0.96769062 +1 125.7844640 +1 -0.2264821 +1 2 1 3
H 0.96749697 +1 125.9840476 +1 -179.1659508 +1 2 1 8
H 0.96749160 +1 126.0732938 +1 -90.7350944 +1 7 1 4
H 0.96763115 +1 125.7094009 +1 -179.2611685 +1 7 1 10
H 0.96753592 +1 125.9955253 +1 -0.7382552 +1 4 1 2
H 0.96759867 +1 125.7881491 +1 -179.0193540 +1 4 1 12
H 0.96753942 +1 125.9062906 +1 -179.2314115 +1 6 1 2
H 0.96765450 +1 125.8602867 +1 179.0009619 +1 6 1 14
H 0.96753398 +1 125.9268373 +1 91.0359279 +1 3 1 2
H 0.96767145 +1 125.8358738 +1 178.5657481 +1 3 1 16
H 0.96753466 +1 126.0313354 +1 88.9846411 +1 5 1 2
H 0.96760524 +1 125.7445712 +1 -178.5905238 +1 5 1 18