Excited-state static polarizabilities of small molecules - structural data
Abstract
The entire work comprises several structural datasets used in calculations of excited-state polarizabilities for a set of more than 40 singlet states from 27 small organic molecules. Reference data were obtained using the coupled-cluster CC3 model in combination with the aug-cc-pVTZ atomic basis set. The studied set includes both valence and Rydberg states.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Nonlinear Optical Materials Research
Atomic and Molecular Physics
Publication details
- Journal / source
- RepOD
- Publication date
- 1 January 2026
- Language
- EN
- Document type
- Dataset