Subject: Re: CCL:MM2 (92) atom type list

From: "Robert K. Szilagyi" <[email-masked]>
Date: Mon, 01 Sep 1997 23:25:06 -0700

Dear Patrick,

here is the requested list:

          VAN DER WAALS PARAMETERS

          ATOM TYPE                        EPS      R*     CHARGE      AT WT

              1     C  CSP3               0.044    1.900     0.0      12.000
              2     C  CSP2 ALKENE        0.044    1.940     0.0      12.000
              3     C  CSP2 CARBONYL      0.044    1.940     0.0      12.000
              4     C  CSP  ACETYLENE     0.044    1.940     0.0      12.000
              5     H  EXCEPT ON N/O      0.047    1.500     0.0       1.008
              6     O  C-O-H, C-O-C       0.050    1.740     0.0      15.995
              7     O  =O   CARBONYL      0.066    1.740     0.0      15.995
              8     N  NSP3               0.055    1.820     0.0      14.003
              9     N  NSP2 (AMIDE)       0.055    1.820     0.0      14.003
             10     N  NSP                0.055    1.820     0.0      14.003
             11     F  FLUORIDE           0.078    1.650     0.0      18.998
             12    Cl  CHLORIDE           0.240    2.030     0.0      34.969
             13    Br  BROMIDE            0.320    2.180     0.0      78.918
             14     I  IODIDE             0.424    2.320     0.0     126.900
             15     S  -S-  SULFIDE       0.202    2.110     0.0      31.972
             16    S+  >S+  S-FONIUM      0.202    2.110     1.0      31.972
             17     S  >S=O S-OXIDE       0.202    2.110     0.0      31.972
             18     S  >SO2 SULFONE       0.202    2.110     0.0      31.972
             19    Si  SILANE             0.140    2.250     0.0      27.977
             20    LP  LONE PAIR          0.016    1.200     0.0       0.000
             21     H  -OH  ALCOHOL       0.036    0.950     0.0       1.008
             22     C  CYCLOPROPANE       0.044    1.900     0.0      12.000
             23     H  NH   AMINE         0.034    1.050     0.0       1.008
             24     H  COOH CARBOXYL      0.015    0.900     0.0       1.008
             25     P  >P-  PHOSPHINE     0.168    2.180     0.0      30.994
             26     B  TRIGONAL           0.034    1.980     0.0      11.009
             27     B  TETRAHEDRAL        0.034    1.980     0.0      11.009
             28     H  C=COH/AMIDE        0.015    0.900     0.0       1.008
             29     C  RADICAL            0.044    1.940     0.0      12.000
             30    C+  CARBONIUM ION      0.044    1.940     1.0      12.000
             31    Ge  GERMANIUM          0.200    2.400     0.0      73.922
             32    Sn  TIN                0.270    2.550     0.0     117.902
             33    Pb  LEAD (IV)          0.340    2.700     0.0     207.977
             34    Se  SELENIUM           0.276    2.250     0.0      79.917
             35    Te  TELLURIUM          0.368    2.400     0.0     129.907
             36     D  DEUTERIUM          0.047    1.497     0.0       2.014
             37     N  -N= AZO,PYRIDINE   0.055    1.820     0.0      14.003
             38     C  CSP2 CYCPROPENE    0.044    1.940     0.0      12.000
             39     N  NSP3 (AMMONIUM)    0.055    1.820     1.0      14.003
             40     N  NSP2 (PYRROLE)     0.055    1.820     0.0      14.003
             41     O  OSP2 (FURAN)       0.050    1.740     0.0      15.995
             42     S  SSP2 (THIOPHENE)   0.202    2.110     0.0      31.972
             43     N  -N=N-O AZOXY       0.055    1.820     0.0      14.003
             45     N  AZIDE (CENTER-N)   0.055    1.820     0.0      14.003
             46     N  NO2 (NITRO)        0.055    1.820     0.0      14.003
             47     O  CARBOXILATE        0.050    1.740    -0.5      15.995
             48     H  AMMONIUM           0.015    0.900     0.0       1.008
             49     O  EPOXY              0.050    1.740     0.0      15.995
             50     C  BENZENE            0.044    1.940     0.0      12.000

Best wishes,

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Robert K. Szilagyi                        University of Veszprem   METMOD FF
Ph.D. student                             Dept. Org. Chem.            L1
Email: [email-masked]             Veszprem, H-8201         L2 |   R1
Phone: +36-(88)-422022/395                Egyetem u. 10              >W=C<
       +36-(20)-461413                    P.O.Box 158              L3 |   R2
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               http://mm1.vein.hu/        http://mm2.vein.hu/~isom
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  *************** All opinions are my own, NOT my employer's ***************
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