PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(i)hgo (hgflac10)
7969 Hg(I)HgO (HGFLAC10)
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ΔHf: -463.3 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(I)HgO (HGFLAC10)
H=-463.3 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Hg 2.61895045 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.26898650 +1 179.9963738 +1 180.0000000 +0 1 2 0
F 2.80291117 +1 145.6694520 +1 -47.7112257 +1 3 1 2
F 2.12221457 +1 90.2465451 +1 -47.3842121 +1 4 3 1
O 2.17133789 +1 65.0371270 +1 -5.1191376 +1 3 1 5
O 2.31409786 +1 150.6676498 +1 129.7058284 +1 2 1 6
C 1.25677911 +1 92.2561049 +1 176.3850624 +1 7 2 1
C 1.53077129 +1 120.4422367 +1 -179.7925462 +1 8 7 2
O 1.25714413 +1 119.3619840 +1 179.7261785 +1 8 7 9
F 1.32826210 +1 112.1660440 +1 96.2292474 +1 9 8 7
F 1.32697084 +1 112.7633173 +1 -119.9402775 +1 9 8 11
F 1.32706626 +1 112.6007932 +1 -120.1873560 +1 9 8 12
C 1.26717688 +1 94.9055958 +1 0.0785246 +1 3 1 6
C 1.32691305 +1 36.9263737 +1 -30.5654327 +1 5 4 3
F 1.32817845 +1 106.1938107 +1 -112.8128233 +1 15 5 4