Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer
Author:
Affiliation:
1. School of Chemistry, University of St Andrews, St Andrews, United Kingdom
2. Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad, Pakistan
Funder
Higher Education Commission of Pakistan
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2017.1418029
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1. The structure of the gas-phase tyrosine–glycine dipeptide
2. Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
3. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
4. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
5. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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