Accuracy

hg(ii)cn(plus) (bavmug)   7900 Hg(II)CN(+) (BAVMUG)

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    #  Species Formula
  7890 DiethylmercuryC4H10Hg
  7891 Di-n-propylmercuryC6H14Hg
  7892 DiisopropylmercuryC6H14Hg
  7893 DiphenylmercuryC12H10Hg
  7894 Methylmercuric cyanide (Geo)C2H3NHg
  7895 Methylmercuric cyanideC2H3NHg
  7896 Hg(CN)2 (Geo)C2N2Hg
  7897 Mercuric cyanideC2N2Hg
  7898 Mercury oxide (Geo)OHg
  7899 Hg(II)CN(+) (BAVMUG) (Geo)C9H12NOHg
  7900 Hg(II)CN(+) (BAVMUG) C9H12NOHg
  7901 Hg(II)C2 (BEGVEO) (Geo)C8H6O2Hg
  7902 Hg(II)C2 (BEGVEO)C8H6O2Hg
  7903 Hg(II)N2 (HGACAM) (Geo)C4H7N2O2Hg
  7904 Hg(II)N2 (HGACAM)C4H7N2O2Hg
  7905 Hg(II)O2 (HGACET10) (Geo)C4H6O4Hg
  7906 Hg(II)O2 (HGACET10)C4H6O4Hg
  7907 Mercury fluoride (Geo)FHg
  7908 Mercury fluorideFHg
  7909 Mercury difluoride (Geo)F2Hg
  7910 Mercury difluorideF2Hg


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