Trabalhos práticos P2-P3

2 Abril 2019, 14:00 • Benedito José Costa Cabral

P2

Dispersion interactions in the benzene dimer:

density functional theory (DFT) with empirical dis-

persion versus second order Mller-Plesset perturbation theory (MP2)

P3

Energetics of the trans-cis isomerization and electronic absorption of a photo-switch: azobenzene