Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)
- Author(s)
- Dirk Bakowies, O. Anatole von Lilienfeld
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Universität Basel
- Journal
- Journal of Chemical Theory and Computation
- Volume
- 17
- Pages
- 4872-4890
- No. of pages
- 19
- ISSN
- 1549-9618
- DOI
- https://doi.org/10.1021/acs.jctc.1c00474
- Publication date
- 08-2021
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 103018 Materials physics
- Keywords
- ASJC Scopus subject areas
- Computer Science Applications, Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/density-functional-geometries-and-zeropoint-energies-in-ab-initio-thermochemical-treatments-of-compounds-with-firstrow-atoms-h-c-n-o-f(2980b9ae-f6a7-4915-a8a9-3361960ca0b2).html