GC0/3.25G//GisinterstrandFrom 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:
32
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 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), 2854-2855 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | 1.93 |