VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

High-level ab initio quantum chemical (QC) molecular potential energy surfaces (PESs) are crucial for accurately simulating molecular rotation-vibration spectra. Machine learning (ML) can help alleviate the cost of constructing such PESs, but requires access to the original ab initio PES data, namel...

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Detalles Bibliográficos
Autores principales: Zhang, Lina, Zhang, Shuang, Owens, Alec, Yurchenko, Sergei N., Dral, Pavlo O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8917215/
https://www.ncbi.nlm.nih.gov/pubmed/35277513
http://dx.doi.org/10.1038/s41597-022-01185-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8917215/
https://www.ncbi.nlm.nih.gov/pubmed/35277513
http://dx.doi.org/10.1038/s41597-022-01185-w

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