Uracil dimer stackMP2/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,stack,dispersion bonded,nucleic base Structure:
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N 2.0113587 -1.2132073 -0.0980673 C 2.0257076 -0.6971797 -1.3644029 H 2.2975208 -1.3910592 -2.1456459 C 1.7145226 0.5919651 -1.6124892 H 1.7272873 0.9908466 -2.6120050 C 1.3089605 1.4575340 -0.5205890 O 0.9205926 2.6110864 -0.6260457 N 1.3768885 0.8397454 0.7346356 H 1.0518040 1.3862229 1.5233710 C 1.6459909 -0.4852113 1.0187267 O 1.5611090 -0.9718061 2.1298059 H 2.1294635 -2.2015046 0.0568134 N -2.0113587 1.2132073 -0.0980673 C -2.0257076 0.6971797 -1.3644029 H -2.2975208 1.3910592 -2.1456459 C -1.7145226 -0.5919651 -1.6124892 H -1.7272873 -0.9908466 -2.6120050 C -1.3089605 -1.4575340 -0.5205890 O -0.9205926 -2.6110864 -0.6260457 N -1.3768885 -0.8397454 0.7346356 H -1.0518040 -1.3862229 1.5233710 C -1.6459909 0.4852113 1.0187267 O -1.5611090 0.9718061 2.1298059 H -2.1294635 2.2015046 0.0568134 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS | yes | -11.15 | |
CCSD(T)/CBS | yes | -9.88 |