AA0/3.24A//AsStackFrom 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, stack 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 N -0.1818990 -2.1185030 3.2400000 C -1.2893810 -1.3784270 3.2400000 N -1.1937020 -0.0487650 3.2400000 C -2.3045120 0.6872100 3.2400000 N -3.5486930 0.2787930 3.2400000 C -3.6286790 -1.0498020 3.2400000 C -2.5778590 -1.9362830 3.2400000 N -3.0319930 -3.2412190 3.2400000 C -4.3072050 -3.1306030 3.2400000 N -4.7429290 -1.8305800 3.2400000 H -2.1421480 1.7506870 3.2400000 H -4.9985290 -3.9491190 3.2400000 H -5.6823780 -1.5088880 3.2400000 H 0.7178820 -1.6844600 3.2400000 H -0.2586520 -3.1073290 3.2400000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2839 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.25 |