Research data for article "Computational insights into two-photon absorption of centrosymmetric organoboron complexes"

Data for the research project aiming at studies of structure-property relationships for centrosymmetric organoboron complexes containing BF groups. During project implementation ab initio quantum chemistry methods (RI-CC2 method and cc-pVDZ basis set) were employed to study the symmetry-allowed electronic two-photon transition to the lowest excited state of Ag symmetry, considering both the effect of core topology as well as substituent. The ZIP archive contains results of electronic-structure calculations. README.TXT file contains essential information related to the dataset.