AT10/3.26A//AisinterstrandFrom 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 -1.6008720 0.1400580 C 1.8533500 -0.3559320 0.0311400 N 0.9943890 0.6596690 -0.0577140 C 1.4604570 1.9032530 -0.1665130 N 2.7070820 2.3026230 -0.2014530 C 3.5527210 1.2786930 -0.1118710 C 3.2236500 -0.0510630 0.0044670 N 4.3580740 -0.8368430 0.0732140 C 5.3247240 -0.0009950 0.0000870 N 4.9130980 1.3018810 -0.1139000 H 0.7040060 2.6652780 -0.2331820 H 6.3651290 -0.2558650 0.0223850 H 5.4840420 2.1112380 -0.1847090 H 0.4093220 -1.7779260 0.1555480 H 2.0356960 -2.3528630 0.2058490 N -0.1854930 -2.1135550 3.1199420 C -1.2901800 -1.3773270 3.2288600 N -1.1922210 -0.0508040 3.3177130 C -2.3002380 0.6813290 3.4265130 N -3.5435230 0.2716780 3.4614530 C -3.6258080 -1.0537530 3.3718710 C -2.5779730 -1.9361250 3.2555330 N -3.0338720 -3.2386320 3.1867860 C -4.3072070 -3.1306000 3.2599130 N -4.7400060 -1.8346030 3.3739000 H -2.1361640 1.7424510 3.4931820 H -4.9991040 -3.9483280 3.2376150 H -5.6776380 -1.5154120 3.4447090 H 0.7138900 -1.6789650 3.1044520 H -0.2639350 -3.1000580 3.0541510 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2843 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -0.92 |