AG08/3.19A//GsStackFrom 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 1.0423840 -1.6030730 0.1120980 C 1.5033500 -0.3564220 0.0249230 N 0.6443890 0.6605760 -0.0461920 C 1.1104570 1.9058690 -0.1332710 N 2.3570820 2.3057880 -0.1612360 C 3.2027210 1.2804500 -0.0895380 C 2.8736500 -0.0511330 0.0035760 N 4.0080740 -0.8379940 0.0585980 C 4.9747240 -0.0009970 0.0000700 N 4.5630980 1.3036710 -0.0911620 H 0.3540060 2.6689420 -0.1866310 H 6.0151290 -0.2562160 0.0179160 H 5.1340420 2.1141400 -0.1478350 H 0.0593220 -1.7803700 0.1244960 H 1.6856960 -2.3560970 0.1647540 O 1.5241600 -0.5494170 3.3837280 C 1.3439910 0.6454500 3.3087260 N 0.0438450 1.1430380 3.2271380 C -0.3032010 2.4557550 3.1386110 N 0.5626500 3.4294030 3.1191180 C 1.8322280 2.9929620 3.1959900 C 2.2991810 1.7048790 3.2880520 N 3.6791050 1.6903250 3.3455930 C 4.0186060 2.9192810 3.2900230 N 2.9399160 3.7704860 3.1975320 N -1.6107030 2.7204770 3.0698940 H -0.6847300 0.4469420 3.2365720 H 5.0225530 3.2920270 3.3102000 H 2.9511880 4.7614640 3.1419340 H -1.8744930 3.6737330 3.0051240 H -2.3112160 2.0058100 3.0815320 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2847 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -7.58 |