communication definition health
So even if we want to blindly use just one functional as a black-box (without comparing against other functionals or looking for a benchmark study on the class of molecules we're dealing with), things like M06 and PW6B95 seem to work better better on average than B3LYP overall on a comprehensive dataset like the one used in the study above. Many DFT functionals have been added to Gaussian since the initial release of G09, including APFD [Austin12], functionals from the Truhlar group (most recently MN15 and MN15L [Yu16]) and PW6B95 & PW6B95D3 [Zhao05a]. Additional double-hybrid methods: DSDPBEP86 [Kozuch11], PBE0DH, PBEQIDH [Bremond11,Bremond14]. The regularized and restored semilocal meta-generalized gradient approximation (meta-GGA) exchange-correlation functional r2SCAN [Furness et al., J. Phys. Chem. Lett. 11, 8208-8215 (2020)] is used.