AT10/3.26T//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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O -1.6803850 -1.8863100 -0.1650310 C -2.4435780 -0.9576130 -0.0837800 N -1.9754430 0.3294740 0.0288250 C -2.7234150 1.4689780 0.1285190 N -4.0753100 1.2496820 0.1093330 C -4.6340910 -0.0010050 -0.0000880 C -3.9044100 -1.1099300 -0.0971060 O -2.2509580 2.5647160 0.2243840 C -4.4733490 -2.4946080 -0.2182500 H -4.6436490 2.0617070 0.1803760 H -0.9698550 0.4553880 0.0398410 H -5.7079390 -0.0189790 -0.0016600 H -4.1432070 -3.1202310 0.6035230 H -4.1417710 -2.9686160 -1.1353540 H -5.5573000 -2.4671550 -0.2167380 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), 2854-2844 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | 0.88 |