PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)cn(plus) (bavmug)
7901 Hg(II)CN(+) (BAVMUG)
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ΔHf: 138.6 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.
CHARGE=1 PM7
Hg(II)CN(+) (BAVMUG)
H=138.6 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Hg 2.07443708 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.18544231 +1 174.3613790 +0 0.0000000 +0 2 1 0
C 1.51435359 +1 116.1285786 +1 -147.6005281 +1 1 2 3
C 1.35940453 +1 119.6375915 +1 30.4796923 +1 3 2 1
C 1.39660818 +1 121.7026235 +1 -179.6388667 +1 5 3 2
C 1.39328072 +1 119.4845826 +1 0.0089080 +1 6 5 3
C 1.39465554 +1 118.6776316 +1 -0.0497095 +1 7 6 5
C 1.35981434 +1 121.4354587 +1 -179.7030590 +1 3 2 5
O 2.33887418 +1 69.5503058 +1 119.2489713 +1 1 2 4
H 1.12141431 +1 110.0954842 +1 115.5147273 +1 1 2 10
H 3.01545229 +1 82.6531649 +1 -127.0294433 +1 11 1 2
H 1.77222483 +1 77.8494299 +1 -50.1434712 +1 12 11 1
H 1.76467639 +1 110.4418202 +1 51.5999849 +1 12 11 13
H 1.10132001 +1 112.7399640 +1 -62.8794035 +1 4 1 2
H 1.10366670 +1 110.8925354 +1 -117.7611377 +1 4 1 15
H 1.09964097 +1 114.0688264 +1 -120.0265555 +1 4 1 16
H 1.10444226 +1 118.3253970 +1 179.9706949 +1 5 3 6
H 1.09639648 +1 119.7275328 +1 179.9970704 +1 6 5 7
H 1.09756590 +1 120.7091561 +1 -179.9777515 +1 7 6 8
H 1.09578842 +1 120.6458658 +1 -179.9522245 +1 8 7 6
H 1.10082586 +1 118.3457832 +1 -0.3510737 +1 9 3 2
C 1.22217061 +1 35.7036548 +1 179.2973985 +1 10 1 2
C 1.10524319 +1 76.0398169 +1 -14.2164669 +1 12 11 14