\label{tab:amines}
. | Exp | PM6-D3H+ | PM6-D3H+ | +correction |
Secondary | 1 | |||
morpholine | 8.4 | 3.4 | 7.6 | 8.6 |
Piperidine | 11.2 | 7.0 | 11.2 | 12.2 |
Piperazine | 9.8 | 4.8 | 9.0 | 10.0 |
Pyrrolidine | 11.3 | 7.3 | 11.5 | 12.5 |
Diallylamine | 9.3 | 3.9 | 8.1 | 9.1 |
Diisopropylamine | 11.0 | 8.2 | 12.4 | 13.4 |
MAD | 4.4 | 0.7 | 0.9 | |
Max | 5.4 | 1.4 | 2.4 | |
Tertiary | 2 | |||
N-methyl morpholine | 7.4 | 0.8 | 5.1 | 7.1 |
quinuclidine | 11.0 | 3.9 | 8.2 | 10.2 |
DABCO | 8.8 | 0.8 | 5.1 | 7.1 |
N-Ethylpyrrolidine | 10.4 | 4.7 | 9.0 | 11.0 |
Triallylamine | 8.3 | 1.2 | 5.5 | 7.5 |
Diisopropylmethylamine | 10.5 | 6.8 | 11.1 | 13.1 |
MAD | 6.4 | 2.3 | 1.1 | |
Max | 8.0 | 3.7 | 2.6 |