A comparison of ab initio quantum-mechanical and experimental D-0 binding energies of eleven H-bonded and eleven dispersion-bound complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10315475" target="_blank" >RIV/00216208:11310/15:10315475 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/15:00450809 RIV/61989592:15310/15:33157033
Result on the web
<a href="http://dx.doi.org/10.1039/c5cp04427h" target="_blank" >http://dx.doi.org/10.1039/c5cp04427h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c5cp04427h" target="_blank" >10.1039/c5cp04427h</a>

Result language
angličtina
Original language name
A comparison of ab initio quantum-mechanical and experimental D-0 binding energies of eleven H-bonded and eleven dispersion-bound complexes
Original language description
Dissociation energies (D-0) of 11 H-bonded and 11 dispersion-bound complexes were calculated as the sum of interaction energies and the change of zero-point vibrational energies (Delta ZPVE). The structures of H-bonded complexes were optimized at the RI-MP2/cc-pVTZ level, at which deformation and harmonic Delta ZPVE energies were also calculated. The structures of dispersion-bound complexes were optimized at the DFT-D3 level, and harmonic Delta ZPVE energies were determined at the same level as well. For comparison, CCSD(T)/CBS D-0 energies were also evaluated for both types of complexes. The CCSD(T)/ CBS interaction energy was constructed as the sum of MP2/CBS interaction energy, extrapolated from aug-cc-pVTZ and aug-cc-pVQZ basis sets, and DCCSD(T) correction, determined with the aug-cc-pVDZ basis set. The Delta ZPVE energies were determined for all complexes at the harmonic level and for selected complexes, these energies were also calculated using second-order vibration perturbatio
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)