ロード中...
A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error
We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations...
保存先:
| 主要な著者: | , |
|---|---|
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2011
|
| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3073166/ https://ncbi.nlm.nih.gov/pubmed/21328398 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21729 |
| タグ: |
タグ追加
タグなし, このレコードへの初めてのタグを付けませんか!
|