PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)c2 (begveo)
7903 Hg(II)C2 (BEGVEO)
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ΔHf: 17.5 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)C2 (BEGVEO)
H=17.5 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.98406565 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.37034202 +1 135.9075989 +1 0.0000000 +0 2 1 0
C 1.44366303 +1 106.5233527 +1 179.9099226 +1 3 2 1
C 1.36666808 +1 106.4399052 +1 -0.0234360 +1 4 3 2
O 1.38099874 +1 110.2579576 +1 0.0157711 +1 5 4 3
C 1.98412863 +1 161.7061903 +1 178.9141506 +1 1 3 2
C 1.37030023 +1 135.9501624 +1 3.2840552 +1 7 1 6
O 1.38373675 +1 114.1032110 +1 -179.9657917 +1 7 1 8
C 1.44381150 +1 106.5097471 +1 -179.9937048 +1 8 7 1
C 1.36666934 +1 106.4487019 +1 0.0084688 +1 10 8 7
H 1.06303437 +1 136.1642458 +1 -179.9948410 +1 5 4 6
H 1.06919743 +1 129.0339241 +1 -179.9978446 +1 8 7 10
H 1.06830259 +1 124.9543027 +1 179.9988380 +1 10 8 11
H 1.06294633 +1 136.1509330 +1 179.9966309 +1 11 10 8
H 1.06927803 +1 128.9643508 +1 179.9810538 +1 3 2 4
H 1.06833251 +1 124.9544975 +1 -179.9974997 +1 4 3 5