AA20/3.05AAs2005StackFrom 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 -1.5825730 -0.2790500 C -1.8533500 -0.3518640 -0.0620430 N -0.9943890 0.6521290 0.1149880 C -1.4604570 1.8814980 0.3317590 N -2.7070820 2.2763020 0.4013740 C -3.5527210 1.2640760 0.2228910 C -3.2236500 -0.0504790 -0.0089010 N -4.3580740 -0.8272780 -0.1458710 C -5.3247240 -0.0009840 -0.0001730 N -4.9130980 1.2870000 0.2269330 H -0.7040060 2.6348130 0.4645890 H -6.3651290 -0.2529400 -0.0446000 H -5.4840420 2.0871050 0.3680130 H -0.4093220 -1.7576030 -0.3099130 H -2.0356960 -2.3259680 -0.4101310 N -0.1962490 -2.0987510 2.7709500 C -1.2925710 -1.3740360 2.9879570 N -1.1877890 -0.0569040 3.1649880 C -2.2874510 0.6637280 3.3817590 N -3.5280520 0.2503840 3.4513740 C -3.6172170 -1.0655780 3.2728910 C -2.5783160 -1.9356530 3.0410990 N -3.0394940 -3.2308940 2.9041290 C -4.3072140 -3.1305910 3.0498260 N -4.7312590 -1.8466420 3.2769330 H -2.1182570 1.7178040 3.5145890 H -5.0008230 -3.9459620 3.0054000 H -5.6634530 -1.5349360 3.4180130 H 0.7019450 -1.6625240 2.7400870 H -0.2797430 -3.0783000 2.6398690 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2853 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.06 |