Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
β Scribed by Grindy, Scott; Meredig, Bryce; Kirklin, Scott; Saal, James E.; Wolverton, C.
- Book ID
- 119970186
- Publisher
- The American Physical Society
- Year
- 2013
- Tongue
- English
- Weight
- 287 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
## m Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D,, of 24 diatomic molecules and ions. The calculated values of D,, are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond le
## Abstract Density functionals with longβrange and/or empirical dispersion corrections, including LCβΟPBE, B97βD, ΟB97XβD, M06β2X, B2PLYPβD, and mPW2PLYPβD functionals, are assessed for their ability to describe the conformational preferences of AcβAlaβNHMe (the alanine dipeptide) and AcβProβNHMe