Subject: CCL: W:isotope calculations

From: "Ma Hua" <g0403132..at..nus.edu.sg>
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=formaldehyde
# 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=formaldehyde
#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=formaldehyde
#cbs-4m

0 1

298.16 0.0 0.0
12
16
2
2

Ps: I do not know what your programm exactly means. :)