Basis-Set Influence in Ab-Initio Calculations - the Case of 2-Aminoethanol and N-Formylproline Amide
by Kelterer, Anne-Marie; Ramek, Michael; Frey, Regina F.; Cao, Ming; Schäfer, Lothar
The number of local minima which can be located in the potential energy surfaces of 2-aminoethanol and N-formylproline amide depends on the basis set employed. This effect was explored using a number of standard basis sets and the stability of the questionable conformers is discussed in detail.
- Journal
- Journal of Molecular Structure-Theochem
- Volume
- 116
- Year
- 1994
- Start Page
- 45
- ISBN/ISSN
- 2210-2728; 0166-1280
- DOI
- 10.1016/S0166-1280(09)80083-3