Počet záznamů: 1
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
- 1.0384991 - ÚOCHB 2013 RIV US eng J - Článek v odborném periodiku
Řezáč, Jan - Riley, Kevin Eugene - Hobza, Pavel
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules.
Journal of Chemical Theory and Computation. Roč. 8, č. 11 (2012), s. 4285-4292. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR GBP208/12/G016
Institucionální podpora: RVO:61388963
Klíčová slova: halogenated molecules * noncovalent interactions * benchmark calculations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.389, rok: 2012
We present a set of 40 noncovalent complexes of organic halides, halohydrides, and halogen molecules where the halogens participate in a variety of interaction types. The set, named X40, covers electrostatic interactions, London dispersion, hydrogen bonds, halogen bonding, halogen-pi interactions, and stacking of halogenated aromatic molecules. Interaction energies at equilibrium geometries were calculated using a composite CCSD(T)/CBS scheme where the CCSD(T) contribution is calculated using triple-zeta basis sets with diffuse functions on all atoms but hydrogen. For each complex, we also provide 10 points along the dissociation curve calculated at the CCSD(T)/CBS level. We use this accurate reference to assess the accuracy of selected post-HF methods.
Trvalý link: http://hdl.handle.net/11104/0007478
Počet záznamů: 1