Cabaleiro Lago, Enrique ManuelFernández Rodríguez, BertaRodríguez-Fernández, RobertoRodríguez Otero, JesúsVázquez Rodríguez, Saulo Ángel2025-01-202025-01-202023-03-22Cabaleiro-Lago, E. M., Fernández, B., Rodríguez-Fernández, R., Rodríguez-Otero, J., Vázquez, S. A. (2023). Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes. "The Journal Of Chemical Physics", vol. 158, 1241050021-9606https://hdl.handle.net/10347/38775Analytical corrections were developed to improve the accuracy of the PM6 and GFN2-xTB semiempirical quantum mechanical (SQM) methods for the evaluation of noncovalent interaction energies in alkanes and alkenes. We followed the approach of functional group corrections (FGC), wherein the atom-atom pair corrections depend on the nature of the interacting functional groups. The training set includes 21 alkane and 13 alkene complexes taken from the Donchev’s database [Scientific Data 8 (2021) 55], with interaction energies calculated at the CCSD(T)/CBS level, as well as our own data obtained for medium-size complexes (of 100 and 112 atoms). In general, for the systems included in the training and validation sets, the errors obtained with the PM6-FGC and xTB-FGC methods are within chemical accuracy.engAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/AlcanosAlquenos2307 Química físicajournal articledoi.org/10.1063/5.01406681089-7690open access