AA0/3.24T//TsStackFrom 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 1.6803850 -1.8935150 0.0000000 C 2.4435780 -0.9612710 0.0000000 N 1.9754430 0.3307330 0.0000000 C 2.7234150 1.4745890 0.0000000 N 4.0753100 1.2544560 0.0000000 C 4.6340910 -0.0010090 0.0000000 C 3.9044100 -1.1141700 0.0000000 O 2.2509580 2.5745130 0.0000000 C 4.4733490 -2.5041370 0.0000000 H 4.6436490 2.0695820 0.0000000 H 0.9698550 0.4571270 0.0000000 H 5.7079390 -0.0190510 0.0000000 H 4.1432070 -3.0557570 0.8731720 H 4.1417710 -3.0562720 -0.8723020 H 5.5573000 -2.4766570 -0.0008860 O 2.4724400 -0.5441800 3.2400000 C 2.5419170 0.6586150 3.2400000 N 1.4037670 1.4287050 3.2400000 C 1.3365470 2.7937510 3.2400000 N 2.5596440 3.4102840 3.2400000 C 3.7496510 2.7230340 3.2400000 C 3.8136270 1.3935720 3.2400000 O 0.3078020 3.4059050 3.2400000 C 5.0909100 0.6034800 3.2400000 H 2.5403210 4.4037960 3.2400000 H 0.5159370 0.9398900 3.2400000 H 4.6290170 3.3396300 3.2400000 H 5.1480540 -0.0368430 4.1131720 H 5.1471940 -0.0381040 2.3676980 H 5.9516930 1.2628420 3.2391140 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2838 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.86 |