Cargando…
Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set
[Image: see text] We present a new benchmark set of metalloenzyme model reaction energies and barrier heights that we call MME55. The set contains 10 different enzymes, representing eight transition metals, both open and closed shell systems, and system sizes of up to 116 atoms. We use four DLPNO–CC...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688432/ https://www.ncbi.nlm.nih.gov/pubmed/37943578 http://dx.doi.org/10.1021/acs.jctc.3c00558 |