TA08/3.16A//AisinterstrandFrom 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 Structure:
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N -1.4867430 1.6920980 -2.3336600 C -1.5399110 1.6049230 -1.0055780 N -0.4087210 1.5338080 -0.3037890 C -0.4671620 1.4467290 1.0245780 N -1.5291910 1.4187640 1.7901520 C -2.6502880 1.4904620 1.0763140 C -2.7488050 1.5835760 -0.2917850 N -4.0708590 1.6385980 -0.6895780 C -4.7315520 1.5800700 0.4051650 N -3.9369080 1.4888380 1.5187780 H 0.4880690 1.3933690 1.5165470 H -5.7999030 1.5979160 0.4839400 H -4.2294590 1.4321650 2.4660110 H -0.6065830 1.7044960 -2.8060620 H -2.3312660 1.7447540 -2.8510340 N 1.4867430 -1.6920980 -2.3336600 C 1.5399110 -1.6049230 -1.0055780 N 0.4087210 -1.5338080 -0.3037890 C 0.4671620 -1.4467290 1.0245780 N 1.5291910 -1.4187640 1.7901520 C 2.6502880 -1.4904620 1.0763140 C 2.7488050 -1.5835760 -0.2917850 N 4.0708590 -1.6385980 -0.6895780 C 4.7315520 -1.5800700 0.4051650 N 3.9369080 -1.4888380 1.5187780 H -0.4880690 -1.3933690 1.5165470 H 5.7999030 -1.5979160 0.4839400 H 4.2294590 -1.4321650 2.4660110 H 0.6065830 -1.7044960 -2.8060620 H 2.3312660 -1.7447540 -2.8510340 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2842 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -1.55 |