adenine ... thymine (stack) (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, S22x5, S22, S26, dispersion bonded, stack Structure:
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N 0.279301000 2.406839000 -0.605752000 C -1.084857000 2.445746000 -0.551161000 H -1.659440000 3.023029000 -1.256090000 N -1.597712000 1.717988000 0.428754000 C -0.489725000 1.171436000 1.030191000 C -0.346137000 0.291471000 2.117234000 N -1.418709000 -0.167777000 2.810144000 H -1.238875000 -0.959480000 3.404758000 H -2.291873000 -0.178822000 2.307362000 N 0.885763000 -0.070076000 2.491949000 C 1.935235000 0.407288000 1.796802000 H 2.906033000 0.078841000 2.145818000 N 1.940978000 1.224202000 0.740220000 C 0.695219000 1.577986000 0.406398000 H 0.861007000 2.829804000 -1.310450000 N 1.275461000 -0.647899000 -1.977910000 C 1.413053000 -1.553685000 -0.955067000 H 2.425877000 -1.867078000 -0.746878000 C 0.357598000 -2.023950000 -0.253057000 C 0.482129000 -3.017949000 0.852122000 H 0.175770000 -2.575607000 1.798628000 H -0.160169000 -3.877041000 0.663950000 H 1.511244000 -3.357277000 0.951366000 C -0.968471000 -1.529811000 -0.593979000 O -2.002928000 -1.839696000 -0.019945000 N -0.995692000 -0.638387000 -1.672042000 H -1.901406000 -0.250172000 -1.898576000 C 0.068470000 -0.119176000 -2.376376000 O -0.039788000 0.722701000 -3.253108000 H 2.085329000 -0.276018000 -2.445458000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -12.22 |