Subject: RE: propane

From: Jan Dillen <[email-masked]>
Date: Wed, 24 Jun 1998 14:29:43 +0100

On Wednesday, June 24, 1998 13:58, Harald Svedung 
[SMTP:[email-masked]] wrote:
> Dear CCLers,
>
> I would like to know if there are any good intramolecular potential
> functions for propane arround, preferrably reproducing the 27 normal mode
> frequenzies and having fair dissociation energies. Any pointer is
> welcome!
>

If you are willing to accept heat of formation as a negative
dissociation energy:

EFF93 - J. Comput. Chem.,  16 (1995), 595-609
MM4 - J. Comput. Chem. , 17 (1996) 642-668

---
Jan Dillen