uracil dimer (HB) (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, 2 h-bond, S22, S26, S22x5 Structure:
24
O -1.466332000 1.012169000 0.000000000 C -0.628146000 1.914268000 0.000000000 N 0.720509000 1.688269000 0.000000000 C 1.636729000 2.705276000 0.000000000 C 1.276904000 4.006176000 0.000000000 C -0.128601000 4.362155000 0.000000000 N -0.977723000 3.239643000 0.000000000 O -0.597223000 5.486407000 0.000000000 H 2.010350000 4.793864000 0.000000000 H 1.023251000 0.706182000 0.000000000 H -1.970027000 3.432385000 0.000000000 H 2.669062000 2.388342000 0.000000000 O 1.466332000 -1.012169000 0.000000000 C 0.628146000 -1.914268000 0.000000000 N -0.720509000 -1.688269000 0.000000000 C -1.636729000 -2.705276000 0.000000000 C -1.276904000 -4.006176000 0.000000000 C 0.128601000 -4.362155000 0.000000000 N 0.977723000 -3.239643000 0.000000000 O 0.597223000 -5.486407000 0.000000000 H -2.010350000 -4.793864000 0.000000000 H -1.023251000 -0.706182000 0.000000000 H 1.970027000 -3.432385000 0.000000000 H -2.669062000 -2.388342000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -20.46 |