TG03.19A//CsStackFrom 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 -1.6069870 0.0000000 C -1.5033500 -0.3572920 0.0000000 N -0.6443890 0.6621890 0.0000000 C -1.1104570 1.9105230 0.0000000 N -2.3570820 2.3114180 0.0000000 C -3.2027210 1.2835770 0.0000000 C -2.8736500 -0.0512580 0.0000000 N -4.0080740 -0.8400400 0.0000000 C -4.9747240 -0.0009990 0.0000000 N -4.5630980 1.3068540 0.0000000 H -0.3540060 2.6754590 0.0000000 H -6.0151290 -0.2568420 0.0000000 H -5.1340420 2.1193020 0.0000000 H -0.0593220 -1.7847170 0.0000000 H -1.6856960 -2.3618500 0.0000000 C -3.3390300 -0.6380930 3.1800000 N -4.3265300 -1.6133420 3.1800000 C -4.0409560 -2.9359630 3.1800000 C -2.7728650 -3.3587040 3.1800000 C -1.7545120 -2.3316960 3.1800000 N -2.0548730 -1.0518690 3.1800000 O -3.6771460 0.5233950 3.1800000 N -0.4776020 -2.6770890 3.1800000 H -5.2645780 -1.2830450 3.1800000 H -4.8798220 -3.6063000 3.1800000 H -2.5215120 -4.4002020 3.1800000 H -0.2120980 -3.6321740 3.1800000 H 0.2386050 -1.9686390 3.1800000 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 | -4.96 |