| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374306 | Chemical Physics | 2012 | 13 Pages |
Abstract
⺠The B3P86 functional is found to be reliable in predictions of molecular structures and vibrational spectra. ⺠The hybrid B3LYP is more reliable for energetic parameters such as heats of formation. ⺠We also propose several new assignments for heats of formation and ionization energies of a number of species considered.
Related Topics
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Physical and Theoretical Chemistry
Authors
Pham Vu Nhat, Ngo Tuan Cuong, Pham Khac Duy, Minh Tho Nguyen,