Methoda | Δr (meso) | Digital Repository Entry |
---|---|---|
RHF | 0.115 | 10042/to-2092 |
RPM6 | 0.094 | - |
KMLYP | 0.061 | 10042/to-947 |
M05-2X | 0.054 | 10042/to-965 |
M05 | 0.018 | 10042/to-960 |
X-ray | 0.014 | 10.1002/anie.200463054 |
UPM6b | 0.013 | - |
B3LYP | 0.012 | 10042/to-964 |
HCTH147 | 0.007 | 10042/to-945 |
aBasis: 6-311G(d,p) b J. J. P. Stewart