Table 6.
Statistical Parameter | |||||
---|---|---|---|---|---|
a | b/kJ/mol | σ/kJ/mol | /kJ/mol | ||
DLPNO-CCSD(T)/CBS | 1.0113 | 0.632 | 0.280 | 0.419 | 0.9994 |
B3LYP-D3/def2-QZVPPD | 1.0340 | 0.487 | 1.485 | 2.732 | 0.9844 |
B2PLYP-D3(BJ)/def2-QZVPPD | 1.2130 | 5.339 | 1.291 | 2.132 | 0.9914 |
ωB97X-3c/vDZP | 0.9516 | 1.291 | 1.983 | 3.354 | 0.9677 |