Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules

BUDZÁK, Šimon - SCALMANI, Giovanni - JACQUEMIN, Denis. Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules. In Journal of Chemical Theory and Computation. - Washington : The American Chemical Society, 2017. ISSN 1549-9618, 2017, vol. 13, no. 12, pp. 6237-6252. Dostupné na: https://doi.org/10.1021/acs.jctc.7b00921.