Subject: Discrepancy between G94 and G98

From: [email-masked] (Sandra Wauters)
Date: Fri, 21 May 1999 17:09:21 +0200

Dear all,

we are doing some volume calculations with GAUSSIAN.
We have done the same calculations on the same structure (for instance
methyl radical) with as well GAUSSIAN 94 and GAUSSIAN 98.
We have found the following values :

	for methyl radical : 	molar volume = 24.538 cm**3/mol	 GAUSSIAN 94
				molar volume = 22.721 cm**3/mol  GAUSSIAN 98

	also for tetraline :	molar volume = 123.722 cm**3/mol GAUSSIAN 94
				molar volume = 108.403 cm**3/mol GAUSSIAN 98
				
Does anyone know the reason for this discrepancy between both packages.
The calculation method itself was B3LYP.

Thanks in advance,

Sandra Wauters

PhD Student 
Laboratorium voor Petrochemische Techniek
Krijgslaan 281, S5, 9000 Gent (Belgium)

email : [email-masked]