Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules | Zendy

Sierra Rayne | Zendy; Kaya Forest | Zendy

Open Access

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules

Author(s) -

Sierra Rayne,

Kaya Forest

Publication year - 2010

Publication title -

nature precedings

Language(s) - English

Resource type - Journals

ISSN - 1756-0357

DOI - 10.1038/npre.2010.5183.1

Subject(s) - isomerization , benchmark (surveying) , density functional theory , basis set , set (abstract data type) , molecule , chemistry , energy (signal processing) , dispersion (optics) , computational chemistry , computer science , statistical physics , physics , quantum mechanics , catalysis , geology , organic chemistry , geodesy , programming language

Gas phase standard state (298.15 K, 1 atm) isomerization energies were calculated using the M062X functional with the QZVP, 6-311++G(d,p), 6-311++G(2d,2p), and cc-pVTZ basis sets against the 24 reactions in the ISOL set of benchmark isomerization energies for large organic molecules. The M062X functional appears to offer comparable isomerization energy prediction performance to the best performing currently available dispersion corrected functionals against this benchmark dataset

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research