From owner-chemistry@ccl.net Thu Feb  2 21:46:00 2006
From: "Pablo F. Salazar Pablo.Salazar_-_chemail.tamu.edu" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL: CCL g3theory
Message-Id: <-30763-060202200147-23461-MTxAZt+X4LwM6c4pQFPJpA]^[server.ccl.net>
X-Original-From: "Pablo F. Salazar" <Pablo.Salazar{=}chemail.tamu.edu>
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Date: Thu, 02 Feb 2006 19:01:43 -0600
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Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar~!~chemail.tamu.edu]
> Dear Roger
> Apparently you were using multiplicities 1 and 2 for C and P; instead of 3
> and 4, respectively. Also, as mentioned before, you should take the G3(0K) 
> data listed at the end of the log file, which already contain the ZPE 
> correction
> .  Thus you should get the following G3(0K) energies:
> H -0.50109
> C -37.82845
> P -341.11725
> CH4 -40.45828
> PH2 -342.35111
>
> Considering all the above, I got the following atomization energies
> CH4 1642.202991 kJ/mol
> PH2 608.2994695 kJ/mol
in agreement with the experiment.
> Please let me know if you have more questions
>
> Pablo F Salazar
> Deparment Chemical Engineering
> 3122 TAMU
> College Station, TX 77843-3122
> Phone 979-862-1329