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摘要
En 中文
In a recent paper, Becke et al. [J. Chem. Phys. 158, 151103 (2023)] presented a novel double hybrid density functional, DH23, whose terms are based on good physics. Its 12 coefficients were trained on the GMTKN55 (general main-group thermochemistry, kinetics, and noncovalent interactions) chemical database of Goerigk et al. [Phys. Chem. Chem. Phys. 19, 32184 (2017)]. The lowest GMTKN55 WTMAD2 error to date for any hybrid or double hybrid density functional was obtained (1.76 kcal/mol). Here, we make some revisions to DH23 and test its efficacy on reference data beyond GMTKN55, namely, organometallic reaction energies and barrier heights. The results confirm that DH23 is robust outside its training set. In the process, a slightly smaller GMTKN55 WTMAD2 of 1.73 kcal/mol is achieved.
Keyword:
MAIN-GROUP THERMOCHEMISTRY
DISPERSION INTERACTION
CORRELATION-ENERGY
JACOBS LADDER
BASIS-SETS
HYBRID
EXCHANGE
KINETICS
APPROXIMATIONS
DATABASE
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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