Table 4.
Results for the structural data of the hydrogen sulfide dimer.
| 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° |
a
GAUSSIAN98 [MP4∕6-311+G(d,p)].
b
GAUSSIAN98 [BLYP∕6-311+G(d,p)].
c
GAUSSIAN98 [LDA∕6-311+G(d,p)].
d
CPMD [MT-BLYP].
e
QM∕MM with s- and p-wave (mℓ=0,±1) expansions with OPLS parameters (Ref. 36).
f
QM∕MM with s-wave expansions with OPLS parameters.