uracil dimer (stack) (1.0)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ 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 2.011359000 -1.213207000 -0.098067000 C 2.025708000 -0.697180000 -1.364403000 H 2.297521000 -1.391059000 -2.145646000 C 1.714523000 0.591965000 -1.612489000 H 1.727287000 0.990847000 -2.612005000 C 1.308960000 1.457534000 -0.520589000 O 0.920593000 2.611086000 -0.626046000 N 1.376888000 0.839745000 0.734636000 H 1.051804000 1.386223000 1.523371000 C 1.645991000 -0.485211000 1.018727000 O 1.561109000 -0.971806000 2.129806000 H 2.129463000 -2.201505000 0.056813000 N -2.011359000 1.213207000 -0.098067000 C -2.025708000 0.697180000 -1.364403000 H -2.297521000 1.391059000 -2.145646000 C -1.714523000 -0.591965000 -1.612489000 H -1.727287000 -0.990847000 -2.612005000 C -1.308960000 -1.457534000 -0.520589000 O -0.920593000 -2.611086000 -0.626046000 N -1.376888000 -0.839745000 0.734636000 H -1.051804000 -1.386223000 1.523371000 C -1.645991000 0.485211000 1.018727000 O -1.561109000 0.971806000 2.129806000 H -2.129463000 2.201505000 0.056813000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.87 |