Choice of level of theory and basis set for RuHCl(CO)(PPH3)3

aitouna

Dear Professor Tian Lu,I performed an optimization on a molecule containing a transition metal RuHCl (CO) (PPH3) 3, using the wb97xd level of theory and mixed basis set (GenECp) SDDAll for the Ruthenium atom, aug-cc-pvtz for phosphorus atom, and 6 -311G ++ (d, p) for C, H and Cl atoms.
I would like to give me your opinion about my choice of the level of theory and basis set.




Sincerely,

aitouna

Dear Professor Tian Lu,
Thank you very very much.

sobereva

This is not a good combination.

First note that geometry optimization has low requirement on calculation level (see http://sobereva.com/387). Also, diffuse functions are never needed for you case, because the system is a neutral molecule rather than an anion. Only in limited cases adding diffuse functions is really important and may significantly improve the result, see http://sobereva.com/119.

A good balance between accuracy and cost is using SDD or lanl2TZ for Ru while employing 6-311G* for ligand atoms.

wB97XD can be used for transition metal complex, however usually there are better choices, such as the popular BP86-D3(BJ) and PBE0-D3(BJ), as well as the recently proposed SCAN and MN15L. This blog article is a good guidance: http://sobereva.com/272