That is very nice to see. Thank you!
On Tue, Feb 17, 2009 at 6:41 PM, Yi Mao <[email protected]> wrote:
> More details:
> The reference is " Molecular surfaces from the promolecule: A
> comparison with Hartree-Fock ab initio electron density surfaces " V
> 21, Journal of Computational Chemistry, 2000.
>
> The literature data were taken from Table I and II in the paper. The
> electron density is set to be 0.002 for two molecules (H2O and C2H4)
>
> Surface (angstrom^2) Jmol results Literature Data
> H2O: 36.71 36.68
> C2H4: 64.40 64.60
>
> Volume (angstrom^3) Jmol results Literature Data
> H2O: 20.67 20.63
> C2H4: 45.05 45.17
>
>
> Yi
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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