| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384012 | Chemical Physics Letters | 2011 | 14 Pages |
Abstract
âºÂ W4 theory re-validated against Active Thermochemical Tables data, RMSD = 0.08 kcal/mol, 3Ï-confidence interval = 1 kJ/mol. ⺠Used to generate W4-11 benchmark dataset of 140 small molecules, evaluated plethora of ab initio and DFT methods against it. ⺠Best functionals: nonhybrid (M06), hybrid meta-GGA (PW6B95, M06-2X, BMK, and B1B95); if barriers important (M06-2X and BMK). ⺠DHDFT performance similar to composite methods, if barriers and resilience to nondynamical correlation important then DSD-BLYP is preferred. ⺠Among composite ab initio methods, G4(MP2)-6X offers best price/performance.
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Authors
Amir Karton, Shauli Daon, Jan M.L. Martin,