GG0/3.36GCis036interstrandFrom 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 O -0.0130090 1.6513790 3.3600000 C 1.0692420 1.1086750 3.3600000 N 1.1423840 -0.2839060 3.3600000 C 2.2854260 -1.0221180 3.3600000 N 3.4793830 -0.5000700 3.3600000 C 3.4550460 0.8444100 3.3600000 C 2.3724120 1.6891490 3.3600000 N 2.7838090 3.0076580 3.3600000 C 4.0586690 2.9492050 3.3600000 N 4.5367780 1.6576590 3.3600000 N 2.1345620 -2.3493720 3.3600000 H 0.2550220 -0.7614500 3.3600000 H 4.7229940 3.7894010 3.3600000 H 5.4838790 1.3605800 3.3600000 H 2.9609760 -2.8966530 3.3600000 H 1.2381640 -2.7944260 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), 2854-2859 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -4.82 |