GG0/3.36GGs036StackFrom 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 -3.0263940 -1.4464050 0.0000000 N -4.3985350 -1.2378500 0.0000000 C -4.9449180 0.0000290 0.0000000 C -4.1674910 1.0873990 0.0000000 C -2.7399670 0.8551050 0.0000000 N -2.2307000 -0.3568440 0.0000000 O -2.6172300 -2.5848080 0.0000000 N -1.9099420 1.8850830 0.0000000 H -4.9632880 -2.0564360 0.0000000 H -6.0175890 0.0492700 0.0000000 H -4.5763200 2.0777300 0.0000000 H -2.2565290 2.8138220 0.0000000 H -0.9141020 1.7329110 0.0000000 C -1.5982280 -2.9490360 3.3600000 N -2.8308990 -3.5868360 3.3600000 C -4.0005400 -2.9065270 3.3600000 C -4.0107280 -1.5698660 3.3600000 C -2.7192980 -0.9187180 3.3600000 N -1.5949260 -1.5998660 3.3600000 O -0.5980710 -3.6295230 3.3600000 N -2.6531990 0.4024280 3.3600000 H -2.8066410 -4.5810390 3.3600000 H -4.8972920 -3.4971900 3.3600000 H -4.9235800 -1.0089750 3.3600000 H -3.4794940 0.9500750 3.3600000 H -1.7581040 0.8646590 3.3600000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2855 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.54 |