adenine ... thymine (WC) (1.0)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in cc-pVDZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: MP2/cc-pVTZ Tags: complex, 2 h-bond, S22, S26, S22x5 Structure:
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N 0.935015000 -0.027980000 -0.378892000 C 1.673964000 -0.035777000 0.742432000 C 3.074796000 -0.009448000 0.599456000 C 3.564611000 0.019545000 -0.705987000 N 2.853151000 0.025803000 -1.840960000 C 1.549076000 0.001257000 -1.580801000 N 4.088582000 -0.005443000 1.528979000 C 5.182992000 0.025397000 0.787218000 N 4.929487000 0.041240000 -0.556727000 N 1.071618000 -0.076537000 1.939139000 H 0.879444000 0.005026000 -2.431571000 H 6.188259000 0.037554000 1.173882000 H 5.603537000 0.064876000 -1.303681000 H 0.058692000 -0.042376000 2.003918000 H 1.644380000 -0.034739000 2.761916000 N -3.921173000 -0.000965000 -1.516366000 C -4.613683000 0.016905000 -0.333652000 C -3.991739000 0.021935000 0.866334000 C -2.536137000 0.007465000 0.876672000 N -1.925648000 -0.011059000 -0.363895000 C -2.539590000 -0.014947000 -1.596236000 C -4.710613000 0.041337000 2.173864000 O -1.867473000 0.011209000 1.912083000 O -1.941678000 -0.029188000 -2.657378000 H -4.401717000 -0.003608000 -2.400492000 H -0.883826000 -0.021617000 -0.378427000 H -5.690922000 0.026935000 -0.422718000 H -4.443928000 -0.830257000 2.769566000 H -4.426706000 0.918618000 2.753026000 H -5.788397000 0.050553000 2.024728000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.37 |