Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals

• Main Authors: Yuthana Tantirungrotechai, Ketthip Phanasant, Supacharee Roddecha, Panida Surawatanawong, Vallaya Sutthikhum, Jumras Limtrakul
• Other Authors: Mahidol University
• Format: Article
• Published: 2018
• Subjects: Biochemistry, Genetics and Molecular Biology; Chemistry; Physics and Astronomy
• Online Access: https://repository.li.mahidol.ac.th/handle/123456789/23077

The scaling factors for the vibrational frequencies and zero-point vibrational energies evaluated at various combinations of recently developed exchange-correlation functionals and various basis sets are reported. The exchange-correlation functionals considered are B972, B98, HCTH, OLYP, O3LYP, G96L...