BASIS-SET INFLUENCE IN AB-INITIO CALCULATIONS - THE CASE OF 2-AMINOETHANOL AND N-FORMYLPROLINE AMIDE

Authors
KELTERER AM RAMEK M FREY RF CAO M SCHAFER L
Citation
Am. Kelterer et al., BASIS-SET INFLUENCE IN AB-INITIO CALCULATIONS - THE CASE OF 2-AMINOETHANOL AND N-FORMYLPROLINE AMIDE, Journal of molecular structure. Theochem, 116, 1994, pp. 45-53
Citations number
24
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
116
Year of publication
1994
Pages
45 - 53
Database
ISI
SICI code
0166-1280(1994)116:<45:BIIAC->2.0.ZU;2-I
Abstract
The number of local minima which can be located in the potential energ y surfaces of 2-aminoethanol and N-formylproline amide depends on the basis set employed. This effect was explored using a number of standar d basis sets and the stability of the questionable conformers is discu ssed in detail.