uracil dimer (HB) (2.0)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 (shifted in H-bond axis to 2.0 original H-bond distance) Tags: complex, 2 h-bond, S22x5, shifted, longer Structure:
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O 0.000000000 0.000000000 0.000000000 C -0.664243938 1.036879148 0.000000000 N -0.108663437 2.286389518 0.000000000 C -0.864691937 3.427521953 0.000000000 C -2.214231597 3.403909532 0.000000000 C -2.909869859 2.131803891 0.000000000 N -2.034924624 1.029301194 0.000000000 O -4.115521524 1.958733959 0.000000000 H -2.793840332 4.310799346 0.000000000 H 0.917908194 2.334329905 0.000000000 H -2.469325804 0.116551326 0.000000000 H -0.300037631 4.348024043 0.000000000 O 4.467021284 2.334329905 0.000000000 C 5.131265222 1.297450757 0.000000000 N 4.575684721 0.047940387 0.000000000 C 5.331713220 -1.093192048 0.000000000 C 6.681252880 -1.069579627 0.000000000 C 7.376891143 0.202526014 0.000000000 N 6.501945908 1.305028711 0.000000000 O 8.582542808 0.375595946 0.000000000 H 7.260861616 -1.976469441 0.000000000 H 3.549113090 0.000000000 0.000000000 H 6.936347088 2.217778579 0.000000000 H 4.767058915 -2.013694138 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.58 |