GG0/3.36CCs036StackFrom 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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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 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), 2854-2854 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -1.62 |