AUstStackFrom 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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N -1.9000000 -0.3579200 0.0000000 C -1.9000000 0.9808800 0.0000000 N -0.8497640 1.8329300 0.0000000 C 0.3886960 1.3139590 0.0000000 C 0.5403660 -0.0879600 0.0000000 C -0.6427490 -0.8323270 0.0000000 N -0.2184070 -2.1434690 0.0000000 C 1.1532860 -2.1196680 0.0000000 N 1.6612330 -0.8947060 0.0000000 N 1.4545080 2.1469300 0.0000000 H -2.8785740 1.4564190 0.0000000 H 1.7387770 -3.0306410 0.0000000 H -0.8201870 -2.9587230 0.0000000 H 1.2990760 3.1441900 0.0000000 H 2.3918120 1.7733760 0.0000000 O 0.8290540 -2.7349420 3.3000000 C 0.6180080 -1.5257000 3.3000000 N 1.6882380 -0.6117020 3.3000000 C 1.6473780 0.7731900 3.3000000 N 0.3483000 1.2653660 3.3000000 C -0.7746550 0.4682380 3.3000000 C -0.6885800 -0.8807150 3.3000000 O 2.6370680 1.4932450 3.3000000 H -1.5708660 -1.5073280 3.3000000 H 2.6203010 -1.0186580 3.3000000 H 0.2745460 2.2757330 3.3000000 H -1.7216600 0.9981100 3.3000000 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 | -9.79 |