GC0/3.25C//CisinterstrandFrom 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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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 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 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 | 3.09 |