CG0/3.19G//GisinterstrandFrom 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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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 3.2985790 0.6087040 3.1900000 N 4.2860790 1.5839520 3.1900000 C 4.0005050 2.9065740 3.1900000 C 2.7324140 3.3293140 3.1900000 C 1.7140620 2.3023070 3.1900000 N 2.0144220 1.0224800 3.1900000 O 3.6366950 -0.5527840 3.1900000 N 0.4371510 2.6477000 3.1900000 H 5.2241270 1.2536560 3.1900000 H 4.8393710 3.5769110 3.1900000 H 2.4810610 4.3708130 3.1900000 H 0.1716470 3.6027840 3.1900000 H -0.2790560 1.9392500 3.1900000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2854 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.91 |