CCL: CCL g3theory

From: "Pablo F. Salazar" <Pablo.Salazar|a|chemail.tamu.edu>
Subject: CCL: CCL g3theory
Date: Thu, 02 Feb 2006 18:33:15 -0600

 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