CUstStackFrom 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 O -0.2290330 2.1280320 3.3000000 C -0.3146620 0.9035020 3.3000000 N 0.8438480 0.1043590 3.3000000 C 0.9455600 -1.2773930 3.3000000 N -0.2960490 -1.9004980 3.3000000 C -1.4949900 -1.2230250 3.3000000 C -1.5480330 0.1276340 3.3000000 O 2.0040190 -1.8919000 3.3000000 H -2.4900550 0.6602360 3.3000000 H 1.7291390 0.6049670 3.3000000 H -0.2655530 -2.9130890 3.3000000 H -2.3825080 -1.8474300 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), 2854-2858 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -10.42 |