adenine ... thymine (stack) (1.2)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 (shifted along axis of monomer centers of mass to 1.2 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer, stack Structure:
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N 0.067390759 1.213806097 -1.171192513 C -0.034440687 0.160916029 -2.035179690 H -0.037909102 0.307694674 -3.102311444 N -0.122286497 -1.014214485 -1.431659388 C -0.061278153 -0.690156063 -0.097738525 C -0.083866474 -1.480006435 1.065121981 N -0.207551291 -2.830167865 1.008466281 H 0.020236002 -3.318294510 1.858492777 H 0.100823981 -3.261839820 0.151791829 N -0.015107287 -0.872886238 2.254820437 C 0.095534438 0.468473589 2.286592142 H 0.148443656 0.902433537 3.277055537 N 0.150791629 1.330817541 1.268232413 C 0.061278153 0.690156063 0.097738525 H 0.213123816 2.178532043 -1.420082564 N 3.951238365 1.318912569 0.115169333 C 3.989555118 0.544134785 1.248235461 H 4.122717770 1.084216460 2.174491246 C 3.868904493 -0.802036026 1.213306349 C 3.921355119 -1.664227788 2.429380731 H 2.965571896 -2.161867438 2.585037720 H 4.682197187 -2.435033978 2.315487569 H 4.144909588 -1.070628980 3.313538183 C 3.674425735 -1.440326451 -0.080379664 O 3.514026426 -2.640081851 -0.255033817 N 3.685620660 -0.560837886 -1.168484485 H 3.509931768 -0.977998743 -2.072617562 C 3.770563049 0.814169728 -1.152798148 O 3.687894586 1.513854058 -2.149163262 H 3.989604459 2.322516737 0.179118562 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.23 |