Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00377037" target="_blank" >RIV/61388963:_____/12:00377037 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp212588h" target="_blank" >http://dx.doi.org/10.1021/jp212588h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp212588h" target="_blank" >10.1021/jp212588h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

Popis výsledku v původním jazyce

The performance of more than 40 density functionals in predicting indirect spin-spin coupling constants (SSCCs) in the Kohn-Sham basis set limit was tested. For comparison, similar calculations were performed using the RI-IF, SOPPA, SOPPA(CC2), and SOPPA(CCSD) methods, and the results were estimated toward the complete basis set (CBS) limit. The SSCCs of nine small molecules (N-2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6, and C6H6) were calculated using the dedicated Jensen pcJ-n polarization-consistent basis sets and used for the CBS limit estimations within the Kohn-Sham limit. These CBS results were compared with calculations using the aug-cc-pVTZ-J basis set. Among the 41 studied DFT methods, the tHCTHhyb, HSEh1PBE, HSE2PBE, wB97XD, wB97, and wB97X functionals reproduced accurately the experimental (1)J(XH) SSCCs and (3)J(HH60) and (2)J(HHgem) in ethane. Similarly, the functionals HSEh1PBE, HSE2PBE, wB97XD, wB97, and wB97X predicted accurately (1)J(CC), and B98, B97-1, B97-2, PBE1PBE, B

Název v anglickém jazyce

Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

Popis výsledku anglicky

The performance of more than 40 density functionals in predicting indirect spin-spin coupling constants (SSCCs) in the Kohn-Sham basis set limit was tested. For comparison, similar calculations were performed using the RI-IF, SOPPA, SOPPA(CC2), and SOPPA(CCSD) methods, and the results were estimated toward the complete basis set (CBS) limit. The SSCCs of nine small molecules (N-2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6, and C6H6) were calculated using the dedicated Jensen pcJ-n polarization-consistent basis sets and used for the CBS limit estimations within the Kohn-Sham limit. These CBS results were compared with calculations using the aug-cc-pVTZ-J basis set. Among the 41 studied DFT methods, the tHCTHhyb, HSEh1PBE, HSE2PBE, wB97XD, wB97, and wB97X functionals reproduced accurately the experimental (1)J(XH) SSCCs and (3)J(HH60) and (2)J(HHgem) in ethane. Similarly, the functionals HSEh1PBE, HSE2PBE, wB97XD, wB97, and wB97X predicted accurately (1)J(CC), and B98, B97-1, B97-2, PBE1PBE, B

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GPP208%2F10%2FP356" target="_blank" >GPP208/10/P356: Vývoj přesných molekulově-mechanických silových polí pro vibrační spektroskopii</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

116

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

3728-3738

Kód UT WoS článku

000302591600025

EID výsledku v databázi Scopus

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