Table 4.
Results | dH-bond (Å) | dSS (Å) | ∠α | ∠β |
---|---|---|---|---|
QM: Gaussian | ||||
G98[MP4]a | 2.91 | 4.25 | 1.3° | 64.6° |
G98[BLYP]b | 2.86 | 4.22 | 0.0° | 79.0° |
G98[LDA]c | 2.39 | 3.77 | 1.0° | 81.2° |
QM: CPMD | ||||
CPMD[MT-BLYP]d | 2.93 | 4.30 | 0.6° | 78.5° |
QM∕MM: CPMD-GROMACS | ||||
QM∕MM[MT-BLYP] [s3p]e | 2.92 | 4.27 | 0.8° | 82.3° |
QM∕MM[MT-BLYP] [s]f | 2.37 | 3.72 | 4.0° | 87.1° |
GAUSSIAN98 [MP4∕6-311+G(d,p)].
GAUSSIAN98 [BLYP∕6-311+G(d,p)].
GAUSSIAN98 [LDA∕6-311+G(d,p)].
CPMD [MT-BLYP].
QM∕MM with s- and p-wave (mℓ=0,±1) expansions with OPLS parameters (Ref. 36).
QM∕MM with s-wave expansions with OPLS parameters.