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- [1] Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be AvoidedJOURNAL OF PHYSICAL CHEMISTRY A, 2023, 127 (48): : 10295 - 10306Pitman, SamuelJ.Evans, Alicia K.Ireland, Robbie T.Lempriere, FelixMcKemmish, Laura K.
- [2] Reply to Comment on "Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided"JOURNAL OF PHYSICAL CHEMISTRY A, 2024, 128 (36): : 7733 - 7738Pitman, Samuel J.Evans, Alicia K.Ireland, Robbie T.Lempriere, FelixMcKemmish, Laura K.
- [3] On the integration accuracy in molecular density functional theory calculations using Gaussian basis setsCOMPUTER PHYSICS COMMUNICATIONS, 2001, 133 (2-3) : 189 - 201Martin, JMLBauschlicher, CWRicca, A
- [4] Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalizationJOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (15): : 3206 - 3210Liang, WZHead-Gordon, M
- [5] STABILITIES OF HYDROCARBONS AND CARBOCATIONS .1. A COMPARISON OF AUGMENTED 6-31G, 6-311G, AND CORRELATION CONSISTENT BASIS-SETSJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (05) : 1631 - 1640DELBENE, JEAUE, DHSHAVITT, I
- [6] Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row ElementsJOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (29) : 2568 - 2575Tanaka, MasatoKatouda, MichioNagase, Shigeru
- [7] Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopiesTHEORETICAL CHEMISTRY ACCOUNTS, 2017, 137 (01)Fouda, Adam E. A.Besley, Nicholas A.
- [8] Density functional theory calculations of optical rotation: Employment of ADZP and its comparison with other basis setsCHIRALITY, 2007, 19 (01) : 67 - 73Canal Neto, AntonioJorge, Francisco E.
- [9] Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopiesTheoretical Chemistry Accounts, 2018, 137Adam E. A. FoudaNicholas A. Besley