Accuracy

hg(i)hgo (hgflac10)   7968 Hg(I)HgO (HGFLAC10)

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    #  Species Formula
  7958 Mercury diiodide (Geo)I2Hg
  7959 Mercury diiodideI2Hg
  7960 18-Crown-6-diiodo-mercury (DENZUR03) (Geo)C12H24O6I2Hg
  7961 Hg(II)S2I2 (HGITUR) (Geo)C2H8N4S2I2Hg
  7962 Hg(II)S2I2 (HGITUR)C2H8N4S2I2Hg
  7963 Hg(II)I4(2-) (DUFHOB10) (Geo)I4Hg
  7964 Hg(II)I4(2-) (DUFHOB10)I4Hg
  7965 Mercury dimer, cationHg2
  7966 Mercury, dimerHg2
  7967 Hg(I)HgO (HGFLAC10) (Geo)C4O4F6Hg2
  7968 Hg(I)HgO (HGFLAC10) C4O4F6Hg2
  7969 (mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury_(TUQSUT) (Geo)C4F14Hg2
  7970 Hg(II)CCl (CLHGMA) (Geo)CH2Cl2Hg2
  7971 Hg(II)CCl (CLHGMA)CH2Cl2Hg2
  7972 Hg(II)PCl3 (MPHGCL10) (Geo)C6H18P2Cl4Hg2
  7973 Hg(II)Cl4(2-) (DEYMUP) (Geo)Cl6Hg2
  7974 Hg(II)Cl4(2-) (DEYMUP)Cl6Hg2
  7975 Hg(II)NI2 (EWOREN) (Geo)C4H4N2I4Hg2
  7976 Hg(II)NI2 (EWOREN)C4H4N2I4Hg2
  7977 Hg(II)CCl (BIYFIY) (Geo)HC2OCl3Hg3
  7978 Hg(II)CCl (BIYFIY)HC2OCl3Hg3


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