PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)(h2o)5.oh
3733 Zn(II)(H2O)5.OH
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ΔHf: -196.2 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=1 PM7
Zn(II)(H2O)5.OH
H=-196.2 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.09802237 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.81598636 +1 126.2650125 +1 0.0000000 +0 1 2 0
O 2.51143498 +1 92.5041395 +1 164.0503876 +1 3 1 2
O 2.14757558 +1 74.7589778 +1 116.6723583 +1 1 2 3
O 2.07488461 +1 80.8034909 +1 165.2276753 +1 1 2 5
O 2.00107282 +1 129.9131319 +1 -108.7753494 +1 1 2 6
H 0.98751864 +1 104.6135553 +1 -77.4388544 +1 2 1 3
H 0.98283182 +1 106.0377377 +1 -108.6347423 +1 2 1 8
H 0.96257656 +1 113.7724098 +1 85.2632574 +1 7 1 2
H 0.96461277 +1 107.8127887 +1 119.0980894 +1 4 3 1
H 1.40751367 +1 80.5965585 +1 -109.5076952 +1 4 3 11
H 1.00428448 +1 93.5637529 +1 133.8505797 +1 6 1 2
H 0.98601429 +1 103.2969103 +1 -104.1944453 +1 6 1 13
H 1.49201240 +1 100.5962914 +1 -1.9849872 +1 3 1 4
H 0.92689639 +1 124.7672799 +1 -125.8880612 +1 3 1 15
H 0.99471728 +1 99.1916609 +1 117.9547099 +1 5 1 2
H 0.98478233 +1 103.2241198 +1 105.0943717 +1 5 1 17