Table 2. Linear Regression Parameters Used for 13C and 15N Nuclei, Which Were Obtained by Fitting to Benchmark Test Sets Consisting of 169 13C and 51 15N Isotropic Chemical Shifts78.
13C |
15N |
|||
---|---|---|---|---|
slope | intercept | slope | intercept | |
PBE0 | ||||
two-body fragment | –0.9676 | 179.58 | –1.0201 | 197.84 |
cluster | –0.9657 | 179.42 | –0.9978 | 196.87 |
cluster/fragment | –0.9661 | 179.49 | –0.9997 | 197.15 |
PBE | ||||
two-body fragment | –1.0808 | 180.43 | –1.0808 | 197.53 |
GIPAW | –0.9902 | 169.19 | –1.0165 | 184.98 |