AA0/3.24A//TisinterstrandFrom Dataset: JSCH-2005 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: artificial geometries, base pairs optimized at HF/ (aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at MP2 level to CBS, CCSD(T) correction in 6-31G*() Tags: Complex, JSCH-2005 Structure:
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N -1.3923840 -1.6069870 0.0000000 C -1.8533500 -0.3572920 0.0000000 N -0.9943890 0.6621890 0.0000000 C -1.4604570 1.9105230 0.0000000 N -2.7070820 2.3114180 0.0000000 C -3.5527210 1.2835770 0.0000000 C -3.2236500 -0.0512580 0.0000000 N -4.3580740 -0.8400400 0.0000000 C -5.3247240 -0.0009990 0.0000000 N -4.9130980 1.3068540 0.0000000 H -0.7040060 2.6754590 0.0000000 H -6.3651290 -0.2568420 0.0000000 H -5.4840420 2.1193020 0.0000000 H -0.4093220 -1.7847170 0.0000000 H -2.0356960 -2.3618500 0.0000000 O 2.4724400 -0.5441800 3.2400000 C 2.5419170 0.6586150 3.2400000 N 1.4037670 1.4287050 3.2400000 C 1.3365470 2.7937510 3.2400000 N 2.5596440 3.4102840 3.2400000 C 3.7496510 2.7230340 3.2400000 C 3.8136270 1.3935720 3.2400000 O 0.3078020 3.4059050 3.2400000 C 5.0909100 0.6034800 3.2400000 H 2.5403210 4.4037960 3.2400000 H 0.5159370 0.9398900 3.2400000 H 4.6290170 3.3396300 3.2400000 H 5.1480540 -0.0368430 4.1131720 H 5.1471940 -0.0381040 2.3676980 H 5.9516930 1.2628420 3.2391140 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2840 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -1.71 |