Table 6 QM-based pKa values for Cation A
QM methods | pKa |
|---|---|
(M06-2x/6-311G**) | -1.7 |
(M06-2x/6-311G**) with water | 4.6 |
(RI-PWPB95-D3(BJ)/def2-QZVPP) | 1.2 |
(RI-PWPB95-D3(BJ)/def2-QZVPP) with water | 5.0 |
COSMO-RS | 3.4 |
Experimental (Gilead) | 3.3 |
QM methods | pKa |
|---|---|
(M06-2x/6-311G**) | -1.7 |
(M06-2x/6-311G**) with water | 4.6 |
(RI-PWPB95-D3(BJ)/def2-QZVPP) | 1.2 |
(RI-PWPB95-D3(BJ)/def2-QZVPP) with water | 5.0 |
COSMO-RS | 3.4 |
Experimental (Gilead) | 3.3 |