GUstStackFrom 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 0.2392880 -2.6920580 0.0000000 C 0.2392880 -1.4664580 0.0000000 N 1.4831650 -0.7585710 0.0000000 C 1.6585390 0.6049980 0.0000000 N 0.6694090 1.4698420 0.0000000 C -0.5424070 0.8439620 0.0000000 C -0.8433090 -0.5171750 0.0000000 N -2.2044110 -0.7367500 0.0000000 C -2.7203200 0.4816220 0.0000000 N -1.7621040 1.4687250 0.0000000 N 2.9429720 1.0619620 0.0000000 H 2.2894380 -1.3782550 0.0000000 H -3.7780480 0.7114090 0.0000000 H -1.9055140 2.4718250 0.0000000 H 3.0816010 2.0608890 0.0000000 H 3.7442410 0.4525250 0.0000000 O 2.7274930 0.0284280 -3.3000000 C 1.5380200 -0.2749280 -3.3000000 N 0.5444810 0.7218990 -3.3000000 C -0.8331760 0.5747330 -3.3000000 N -1.2240650 -0.7583250 -3.3000000 C -0.3429990 -1.8167020 -3.3000000 C 0.9953510 -1.6272180 -3.3000000 O -1.6271560 1.5061620 -3.3000000 H 1.6879130 -2.4587410 -3.3000000 H 0.8786070 1.6824790 -3.3000000 H -2.2257760 -0.9095050 -3.3000000 H -0.7985270 -2.8016270 -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), 2854-2856 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -12.09 |