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