methyl amide dimer (β)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 0.300000 -7.945000 -4.8440000 C -1.133000 -7.581000 -4.4840000 O -1.612000 -7.787000 -3.3770000 H 0.650000 -7.434000 -5.7440000 H 0.351000 -9.028000 -5.0100000 H 0.952000 -7.712000 -3.9990000 N -1.811000 -7.075000 -5.4730000 H -2.781000 -6.832000 -5.3080000 H -1.403000 -6.863000 -6.3820000 C -0.931000 -6.425000 -10.105000 C 0.041000 -6.447000 -8.9820000 O -0.356000 -6.488000 -7.8210000 H -0.492000 -6.635000 -11.086000 H -1.398000 -5.434000 -10.143000 H -1.724000 -7.150000 -9.9060000 N 1.318000 -6.364000 -9.3020000 H 1.636000 -6.336000 -10.260000 H 2.015000 -6.339000 -8.5670000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.65 | |
| DFT-D tpss/TZVP | no | -7.5 | |
| MP2/cc-pVDZ | yes | -5.4 | |
| MP2/cc-pVTZ | yes | -6.72 | |
| MP2/aug-cc-pVDZ | yes | -6.77 | |
| MP2/aug-cc-pVTZ | yes | -7.92 |