methyl amide dimer (α)crystal struct (1RB9), MP2/CBS from aug-cc-pVDZ to aug-cc-pVTZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZFrom Dataset: S26 - extra complexes Dataset reference: Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007) Optimization level: DFT TPSS/TZVP (hydrogen positions optimized) Tags: 1 h-bond, NH-O, S26 Structure:
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C 5.575000 7.306000 -12.014000 C 4.318000 8.065000 -12.345000 O 4.212000 9.236000 -11.986000 H 6.072000 7.809000 -11.186000 H 6.246000 7.323000 -12.882000 H 5.392000 6.256000 -11.755000 N 3.378000 7.446000 -13.058000 H 3.468000 6.488000 -13.367000 H 2.561000 7.968000 -13.350000 C 0.768000 8.395000 -9.9890000 C 1.666000 9.133000 -8.9870000 O 1.355000 9.267000 -7.8060000 H -0.014000 9.085000 -10.326000 H 0.289000 7.561000 -9.4730000 H 1.315000 8.032000 -10.865000 N 2.798000 9.666000 -9.4430000 H 3.139000 9.599000 -10.401000 H 3.350000 10.195000 -8.779000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.69 | |
| DFT-D tpss/TZVP | no | -6.76 | |
| MP2/cc-pVDZ | yes | -4.77 | |
| MP2/cc-pVTZ | yes | -5.97 | |
| MP2/aug-cc-pVDZ | yes | -6.01 | |
| MP2/aug-cc-pVTZ | yes | -6.91 |