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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00450809 RIV/61989592:15310/15:33157033

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

17

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

26645-26652

Kód UT WoS článku

000362679300019

EID výsledku v databázi Scopus

2-s2.0-84943628353