Open Access
Table A.8
RMSD for the binding site geometry of the CO − W2 − b and CO − W3 − b structure with different hybrid and metahybrid DFT functionals.
| Level of theory | RMSD |
|---|---|
| M05-2X/def2-TZVP | 0.034 |
| MPWB1K-D3BJ/def2-TZVP | 0.031 |
| PWB6K-D3BJ/def2-TZVP | 0.031 |
| B3LYP-D3BJ/def2-TZVP | 0.043 |
| B3PW91-D3BJ/def2-TZVP | 0.053 |
| PBE0-D3BJ/def2-TZVP | 0.047 |
| HF-3c/MINIX | 0.190 |
| PBEh-3c/def2-mSVP | 0.106 |
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