CCstStackFrom 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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C -1.2210000 -0.4488000 0.0000000 N -1.2210000 0.9686000 0.0000000 C -0.0964540 1.7234490 0.0000000 C 1.1270700 1.1169400 0.0000000 C 1.1126920 -0.3223880 0.0000000 N 0.0141100 -1.0552590 0.0000000 O -2.2948780 -1.0375910 0.0000000 N 2.2976450 -0.9918710 0.0000000 H -2.1446570 1.3937360 0.0000000 H -0.2290470 2.8061600 0.0000000 H 2.0477340 1.6970750 0.0000000 H 3.1839480 -0.5094300 0.0000000 H 2.2744390 -2.0042050 0.0000000 C 0.8210000 1.4488000 3.3000000 N 0.8210000 0.0314000 3.3000000 C -0.3035460 -0.7234490 3.3000000 C -1.5270700 -0.1169400 3.3000000 C -1.5126920 1.3223880 3.3000000 N -0.4141100 2.0552590 3.3000000 O 1.8948780 2.0375920 3.3000000 N -2.6976450 1.9918700 3.3000000 H 1.7446570 -0.3937350 3.3000000 H -0.1709520 -1.8061600 3.3000000 H -2.4477340 -0.6970760 3.3000000 H -3.5839490 1.5094290 3.3000000 H -2.6744400 3.0042040 3.3000000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2861 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -10.02 |