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Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)
[Image: see text] Density functionals are often used in ab initio thermochemistry to provide optimized geometries for single-point evaluations at a high level and to supply estimates of anharmonic zero-point energies (ZPEs). Their use is motivated by relatively high accuracy at a modest computationa...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8437339/ https://www.ncbi.nlm.nih.gov/pubmed/34260240 http://dx.doi.org/10.1021/acs.jctc.1c00474 |