Subject: Semiempirical computations on Hg containing molecules

From: [email-masked] (Alexander Voityuk)
Date: Fri, 15 Apr 1994 13:44:28 +0100

Hello netters,

If you are interested in semiempirical study of molecules containing
mercury (there is an interest to semiempirical calculations
on heavy elements in CCL), you are welcome to try MNDO/d method.
Here is brief summary of heats of formation. I think no hype is
necessary - mean errors speak for themselves. 

  Calculated and observed heats of formation (kcal/mol)

     MOLECULE             Exp.    MNDO/d     MNDO       AM1       PM3
    Hg+                  256.8     256.9     222.5     225.5     271.5    
    Hg++                 690.8     690.8     679.3     685.4     681.2    
    Hg(CH3) cation       222.0     226.8     218.8     220.8     251.5    
    Hg(CH3) radical       40.0      35.4      28.9      38.2      38.0    
    Hg(CH3)2              22.3      22.3      10.2      27.4      28.4    
    Hg(C2H5)2             17.8      10.9      11.8      19.7      15.8    
    Hg(i-C3H7)2            9.7       4.1      22.5      15.8       2.7    
    Hg(C3H7)2              8.2       2.2       6.9       7.8       3.0    
    Hg(C6H5)2             93.8      94.6     101.6     101.2      98.4    
    Hg(CH3)Cl            -12.3     -10.6     -18.0     -12.5      -3.4    
    Hg(C2H5)Cl           -15.0     -15.8     -16.7     -16.4      -9.8    
    C3H7HgCl             -18.6     -23.1     -20.2     -23.1     -18.9    
    i-C3H7HgCl           -20.1     -18.6     -10.9     -18.2     -16.3    
    Hg(C6H5)Cl            24.6      27.4      29.8      26.4      32.4    
    Hg(CH3)Br             -4.4      -3.5       2.8     -11.0      -1.1    
    Hg(C2H5)Br            -7.2      -8.9       4.0     -14.9      -7.7    
    C3H7HgBr             -12.7     -16.0        .5     -21.2     -16.9    
    i-C3H7HgBr           -12.6     -11.9       9.7     -16.8     -14.5    
    Hg(C6H5)Br            32.6      34.2      50.4      27.3      34.5    
    Hg(CH3)I               5.2       8.7      13.7      21.2       9.5    
    Hg(C2H5)I              3.3       3.1      14.6      17.1       2.9    
    C3H7HgI               -1.2      -3.7      11.1      10.8      -5.6    
    i-C3H7HgI             -1.1       -.2      20.2      15.0      -3.9    
    Hg(C6H5)I             42.9      46.4      60.5      59.1      45.1    
    Hg(CN)2               91.0      84.7      69.1      84.3      93.1    
    Hg(Acac)2           -141.2    -140.0    -104.2    -124.8    -176.8    
    HgCl2                -35.0     -35.1     -36.9     -44.8     -32.7    
    HgClBr               -28.0     -29.0     -17.0     -44.8     -30.5    
    HgClI                -19.6     -18.1      -8.8     -13.9     -21.6    
    HgBr2                -20.4     -22.6       3.1     -43.9     -26.9    
    HgBrI                -12.1     -11.5      11.8     -12.6     -16.0    
    HgI2                  -4.1       -.2      21.5      19.1      -4.2    
    HgH radical           57.2      66.2      37.8      55.9      48.1    
    HgCl radical          20.1      19.8      -6.3      -2.7       4.9    
    HgBr radical          24.9      24.3      14.8      -3.5      10.7    
    HgI radical           31.9      30.2      24.6      25.7     -32.2    
    Hg2                   26.0      22.6      30.2      28.0      25.9    

  MEAN ABSOLUTE ERROR 
    (37 comparisons)                 2.45     13.22      9.20      7.85

Computations of molecules containing Hg are supported by SIBIQ program, 
an IBM PC version of the program is available with anonymous ftp from 
ocisgi7.unizh.ch as /pub/sibiq/sibiq100.zip. If you have problems with
retriving SIBIQ, you are welcome to write to [email-masked] (Serge
Pachkovsky) for the detailed instructions.

With best regards,

Dr. A.Voityuk