Accuracy
zn(ii)o3s2 (gayzip)
3750 Zn(II)O3S2 (GAYZIP)
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Geometry predicted using PM7
ΔHf: -241.1 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.
PM7
Zn(II)O3S2 (GAYZIP)
H=-241.1 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.32075639 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.01093361 +1 85.6613570 +1 0.0000000 +0 1 2 0
O 2.22651061 +1 157.5991311 +1 16.3758874 +1 1 2 3
O 2.02747594 +1 109.3455272 +1 102.2537791 +1 1 2 4
O 2.23993317 +1 144.2545361 +1 115.9775765 +1 5 1 2
N 2.66776566 +1 120.6327583 +1 -4.2634944 +1 2 1 3
N 2.64851346 +1 92.8481819 +1 -4.8625661 +1 6 5 1
C 1.25227627 +1 123.4171281 +1 3.4827297 +1 3 1 2
C 1.32678608 +1 31.2386581 +1 3.1122029 +1 7 2 1
C 1.21387528 +1 24.9270090 +1 -0.0907171 +1 6 5 8
C 1.32541555 +1 63.2449024 +1 0.0057746 +1 8 6 5
H 1.00551270 +1 92.3642423 +1 -179.6227998 +1 7 2 10
H 1.01792175 +1 151.1767706 +1 179.9453234 +1 7 2 13
H 1.00510919 +1 123.8458202 +1 -179.4225154 +1 8 12 6
H 1.01907270 +1 56.5355456 +1 -179.8632016 +1 8 6 11
H 0.98376982 +1 99.4387695 +1 -28.6094840 +1 4 1 2
H 0.98213001 +1 94.5301505 +1 104.8061351 +1 4 1 17
S 1.68878741 +1 123.8348623 +1 -179.8781067 +1 12 8 6
O 1.21282441 +1 130.2474628 +1 177.9558374 +1 9 3 1