uracil dimer (HB) (1.5)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 1.5 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 3.579743012 2.334329905 0.000000000 C 4.243986950 1.297450757 0.000000000 N 3.688406449 0.047940387 0.000000000 C 4.444434948 -1.093192048 0.000000000 C 5.793974608 -1.069579627 0.000000000 C 6.489612871 0.202526014 0.000000000 N 5.614667636 1.305028711 0.000000000 O 7.695264536 0.375595946 0.000000000 H 6.373583344 -1.976469441 0.000000000 H 2.661834818 0.000000000 0.000000000 H 6.049068816 2.217778579 0.000000000 H 3.879780643 -2.013694138 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.46 |