Uracil dimer h-bondedMP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26,2 h-bond,double h-bond,nucleic base Structure:
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O -1.4663316 1.0121693 0.0000000 C -0.6281464 1.9142678 0.0000000 N 0.7205093 1.6882688 0.0000000 C 1.6367290 2.7052764 0.0000000 C 1.2769036 4.0061763 0.0000000 C -0.1286005 4.3621549 0.0000000 N -0.9777230 3.2396433 0.0000000 O -0.5972229 5.4864066 0.0000000 H 2.0103504 4.7938642 0.0000000 H 1.0232515 0.7061820 0.0000000 H -1.9700268 3.4323850 0.0000000 H 2.6690620 2.3883417 0.0000000 O 1.4663316 -1.0121693 0.0000000 C 0.6281464 -1.9142678 0.0000000 N -0.7205093 -1.6882688 0.0000000 C -1.6367290 -2.7052764 0.0000000 C -1.2769036 -4.0061763 0.0000000 C 0.1286005 -4.3621549 0.0000000 N 0.9777230 -3.2396433 0.0000000 O 0.5972229 -5.4864066 0.0000000 H -2.0103504 -4.7938642 0.0000000 H -1.0232515 -0.7061820 0.0000000 H 1.9700268 -3.4323850 0.0000000 H -2.6690620 -2.3883417 0.0000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -20.43 | |
| CCSD(T)/CBS | yes | -20.47 |