Table 3.
Model | Basis set | dH-bond (Å) | dOO (Å) | ∠α | ∠β |
---|---|---|---|---|---|
Experimenta | ⋯ | ⋯ | 2.976 | 6±20° | 57±10° |
Fully QM results | |||||
GAUSSIAN[MP4] | 6-311+G(d,p) | 1.981 | 2.942 | 0.6° | 58.1° |
GAUSSIAN[B3LYP] | 6-311+G(d,p) | 1.933 | 2.900 | 3.5° | 54.1° |
GAUSSIAN[BLYP] | 6-311+G(d,p) | 1.950 | 2.927 | 3.8° | 57.0° |
GAUSSIAN[LDA] | 6-311+G(d,p) | 1.727 | 2.707 | 5.6° | 61.7° |
CPMD[BLYP]b | Plane wave | 1.982 | 2.961 | 0.9° | 54.1° |
CPMD[LDA]c | Plane wave | 1.752 | 2.742 | 0.6° | 57.0° |
Hybrid QM∕MM results | |||||
CPMD[BLYP]∕GROMACSd | pw∕[s3p] | 1.989 | 2.962 | 6.8° | 58.8° |
CPMD[BLYP]∕GROMACSe | pw∕[s] | 1.982 | 2.963 | 0.3° | 69.7° |
CPMD[LDA]∕GROMACSf | pw∕[s3p] | 1.986 | 2.952 | 5.5° | 60.7° |
CPMD[LDA]∕GROMACSg | pw∕[s] | 1.971 | 2.950 | 2.3° | 67.4° |
Reference 25.
CPMD results using Martin–Truhler pseudopotential with BLYP functional.
CPMD results using Godecker pseudopotential with LDA functional.
QM∕MM results using Martin–Truhler pseudopotential with BLYP functional for CPMD and partial wave expansion ℓmax=1;(s,p1,p0,p−1) for MM atoms.
QM∕MM results using Martin–Truhler pseudopotential with BLYP functional for CPMD and partial wave expansion ℓmax=0;(s) for MM atoms.
Same as in Footnote d but using Godecker pseudopotential with LDA functional.
Same as in Footnote e but using Godecker pseudopotential with LDA functional.