GC0/3.25G//CsStackFrom 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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C 2.4313070 1.6249990 -1.4530130 N 3.8007370 1.6249990 -1.6786800 C 4.7029040 1.6249990 -0.6702290 C 4.2995430 1.6249990 0.6041590 C 2.8701050 1.6249990 0.8243640 N 2.0112500 1.6249990 -0.1708960 O 1.6903830 1.6249990 -2.4092590 N 2.3989850 1.6249990 2.0604220 H 4.0848920 1.6249990 -2.6317200 H 5.7382910 1.6249990 -0.9548720 H 4.9943920 1.6249990 1.4196840 H 3.0156050 1.6249990 2.8366040 H 1.4048620 1.6249990 2.2234300 O 0.4979320 -1.6249990 1.9422390 C 1.3595090 -1.6249990 1.0916630 N 0.9987390 -1.6249990 -0.2553610 C 1.8577170 -1.6249990 -1.3106620 N 3.1545590 -1.6249990 -1.1831180 C 3.5468800 -1.6249990 0.1030790 C 2.7782730 -1.6249990 1.2410250 N 3.5769760 -1.6249990 2.3678730 C 4.7713760 -1.6249990 1.9183280 N 4.8269760 -1.6249990 0.5422510 N 1.3040920 -1.6249990 -2.5263360 H 0.0072390 -1.6249990 -0.4353230 H 5.6628210 -1.6249990 2.5121130 H 5.6359190 -1.6249990 -0.0329580 H 1.9209400 -1.6249990 -3.3022070 H 0.3140390 -1.6249990 -2.6726050 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2851 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -10.8 |