Accuracy
hg(ii)o2 (hgacet10)
7906 Hg(II)O2 (HGACET10)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -170.3 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.
PM7
Hg(II)O2 (HGACET10)
H=-170.3 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.23591827 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.63080992 +1 151.5113016 +1 0.0000000 +0 1 2 0
C 1.48229923 +1 179.9739664 +1 -126.9351583 +1 3 1 2
O 2.15822070 +1 61.0748702 +1 -179.9561799 +1 2 1 3
O 1.27351639 +1 57.8951279 +1 -90.0588684 +1 3 1 2
O 1.27354544 +1 57.9907214 +1 179.9763646 +1 3 1 6
H 2.76756534 +1 78.0322012 +1 160.6716390 +1 5 2 1
H 1.77113895 +1 70.6599128 +1 87.4383065 +1 8 5 2
H 1.78295454 +1 91.0105677 +1 -57.8758603 +1 8 5 9
H 1.10322752 +1 110.8587459 +1 -113.3512721 +1 4 3 6
H 1.10201913 +1 111.8769882 +1 120.3730801 +1 4 3 11
H 1.10287330 +1 111.1497036 +1 121.0165121 +1 4 3 12
C 1.27396588 +1 32.0741525 +1 19.3609525 +1 5 2 8
C 1.10306838 +1 59.9361865 +1 19.1123795 +1 8 5 10