CCL: W:isotope calculations

From: "Ma Hua" <g0403132..at..nus.edu.sg>
Subject: CCL: W:isotope calculations
Date: Wed, 15 Jun 2005 17:06:23 +0800

 Dear Kono,
   I do the following calculation, and it works well. Have I answered =
 your question?
 Regards,
 Ma Hua
 1.
 %chk=3Dformaldehyde
 # cbs-4m
                                                                          =
 formaldehyde
                                                                          =
 0 1
  c
  o   1 oc2
  h   1 hc3        2 hco3
  h   1 hc4        2 hco4         3 dih4
                                                                          =
 oc2         1.450000
 hc3         1.089000
 hco3        109.471
 hc4         1.089000
 hco4        109.471
 dih4        120.000
 2.
 %chk=3Dformaldehyde
 #cbs-4m
                                                                          =
 formaldehyde
                                                                          =
 0 1
  c
  o   1 oc2
  h   1 hc3        2 hco3
  h   1 hc4        2 hco4         3 dih4
 oc2         1.450000
 hc3         1.089000
 hco3        109.471
 hc4         1.089000
 hco4        109.471
 dih4        120.000
 --link1--
 %chk=3Dformaldehyde
 #cbs-4m
 0 1
 298.16 0.0 0.0
 12
 16
 2
 2
 Ps: I do not know what your programm exactly means. :)