AT10/3.26A//TsStackFrom 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 -1.6008720 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 O 2.4682050 -0.5383510 3.4250310 C 2.5397670 0.6615740 3.3437800 N 1.4045070 1.4276870 3.2311750 C 1.3398450 2.7892110 3.1314810 N 2.5624500 3.4064220 3.1506670 C 3.7496490 2.7230370 3.2600880 C 3.8111350 1.3970020 3.3571060 O 0.3135610 3.3979790 3.0356160 C 5.0853090 0.6111890 3.4782500 H 2.5449500 4.3974240 3.0796240 H 0.5169590 0.9384830 3.2201590 H 4.6289750 3.3396890 3.2616600 H 5.0964880 0.0341320 4.3961760 H 5.1850460 -0.0902010 2.6573890 H 5.9461980 1.2704040 3.4749720 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2841 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.64 |