PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)ccl (biyfiy)
7979 Hg(II)CCl (BIYFIY)
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ΔHf: -42.3 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)CCl (BIYFIY)
H=-42.3 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.28082727 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.03088165 +1 179.9697509 +1 0.0000000 +0 1 2 0
Cl 4.31353508 +1 109.3292919 +1 -137.2422605 +1 3 1 2
Cl 4.31685434 +1 108.0926005 +1 118.4451301 +1 3 1 4
C 1.50279042 +1 110.8588043 +1 119.1811783 +1 3 1 5
O 1.21269407 +1 120.2034061 +1 -118.0685092 +1 6 3 1
H 1.10141807 +1 120.6630906 +1 179.9452155 +1 6 3 7
Hg 2.03161793 +1 109.1508212 +1 122.8175310 +1 3 1 6
Hg 2.03859960 +1 108.8855913 +1 119.0408931 +1 3 1 9