PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)o6(2plus) (znaqbs)
3738 Zn(II)O6(2+) (ZNAQBS)
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ΔHf: 25.2 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=2 PM7
Zn(II)O6(2+) (ZNAQBS)
H=25.2 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.07999774 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.08804564 +1 79.5944919 +1 0.0000000 +0 1 2 0
O 2.07150016 +1 80.2448416 +1 -81.8288873 +1 1 2 3
O 2.07995908 +1 91.5089534 +1 166.7718891 +1 1 4 2
O 2.07494653 +1 91.4074816 +1 164.0276365 +1 1 2 3
O 2.07884840 +1 111.0978191 +1 -80.8059298 +1 1 2 6
H 0.98610982 +1 110.0196483 +1 -11.5778918 +1 2 1 3
H 0.97915477 +1 117.1836918 +1 -118.7808846 +1 2 1 8
H 0.98661916 +1 109.7113279 +1 -92.0110120 +1 3 1 2
H 0.97981867 +1 116.2030354 +1 -117.5535183 +1 3 1 10
H 0.98759583 +1 109.4862697 +1 -11.6377083 +1 4 1 2
H 0.98013146 +1 116.8764349 +1 -117.8488279 +1 4 1 12
H 0.97939044 +1 117.3151388 +1 -46.6562845 +1 5 1 3
H 0.98611044 +1 109.5654189 +1 118.5376638 +1 5 1 14
H 0.97867582 +1 118.0505453 +1 38.1259136 +1 6 1 2
H 0.98571653 +1 110.3347372 +1 119.7829724 +1 6 1 16
H 0.97919441 +1 117.0672007 +1 -39.7634720 +1 7 1 2
H 0.98564248 +1 110.1975723 +1 118.8928305 +1 7 1 18