Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+

2020 ◽  
Vol 124 (17) ◽  
pp. 3445-3459 ◽  
Author(s):  
Alessandro Ferretti ◽  
Marco d’Ischia ◽  
Giacomo Prampolini
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Order Perturbation ◽  
Basis Sets ◽  
Order Perturbation Theory ◽  
Functional Theory ◽  
Π Interactions ◽  
Moller Plesset ◽  
Second Order Perturbation Theory

Quantum chemistry computations of properties of acrylamide dimers

2014 ◽  
Vol 1709 ◽  
Author(s):  
Yi-Siang Wang ◽  
Yi-De Lin ◽  
Sheng D. Chao
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Basis Sets ◽  
Medium Size ◽  
Functional Theory ◽  
Equilibrium Configurations ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Moller Plesset

ABSTRACTIntermolecular interaction potentials of the acrylamide dimer in 12 equilibrium configurations have been calculated using the second-order Møller-Plesset (MP2) perturbation theory. We have employed Pople’s medium size basis sets [up to 6-311++G(3df,2p)] and Dunning’s correlation consistent basis sets (up to aug-cc-pVTZ). We have also carried out density functional theory (DFT) type calculations and compared the results with those calculated with the MP2 theory.

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