GG0/3.36CGis036interstrandFrom 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 Structure:
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O 0.9601320 1.3436400 0.0000000 C 1.5166980 0.2684520 0.0000000 N 0.7573320 -0.9011610 0.0000000 C 1.2481620 -2.1702510 0.0000000 N 2.5209460 -2.4496950 0.0000000 C 3.2915230 -1.3476830 0.0000000 C 2.9121790 -0.0279190 0.0000000 N 4.0200060 0.7969640 0.0000000 C 5.0170310 0.0003310 0.0000000 N 4.6446780 -1.3255770 0.0000000 N 0.3459700 -3.1553460 0.0000000 H -0.2412520 -0.7659240 0.0000000 H 6.0483360 0.2895830 0.0000000 H 5.2362800 -2.1226110 0.0000000 H 0.6928700 -4.0838600 0.0000000 H -0.6408270 -2.9885130 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), 2854-2860 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.68 |