Basis set superposition errors for Houk-List transition state, R=Ph | |||
---|---|---|---|
Method | Geometry | E(cp) (kcal/mol) | ΔE(cp) (kcal/mol) |
B3LYP/6-31G(d) | anti | 7.34 | 1.13 |
syn | 8.47 | ||
B3LYP/6-311G(d,p) | anti | 4.67 | 0.78 |
syn | 5.45 | ||
B3LYP/TZVP | anti | 1.51 | 0.19 |
syn | 1.70 | ||
B3LYP/QZVP | anti | 0.25 | 0.04 |
syn | 0.21 | ||
CBS limit | ... | 0.0 | 0.0 |