GA10/3.15T//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:
28
O -2.0303850 -1.8863100 -0.1650310 C -2.7935780 -0.9576130 -0.0837800 N -2.3254430 0.3294740 0.0288250 C -3.0734150 1.4689780 0.1285190 N -4.4253100 1.2496820 0.1093330 C -4.9840910 -0.0010050 -0.0000880 C -4.2544100 -1.1099300 -0.0971060 O -2.6009580 2.5647160 0.2243840 C -4.8233490 -2.4946080 -0.2182500 H -4.9936490 2.0617070 0.1803760 H -1.3198550 0.4553880 0.0398410 H -6.0579390 -0.0189790 -0.0016600 H -4.4932070 -3.1202310 0.6035230 H -4.4917710 -2.9686160 -1.1353540 H -5.9073000 -2.4671550 -0.2167380 C -1.6419140 2.9739730 -3.0239370 N -2.8741190 3.6124140 -3.0421140 C -4.0409900 2.9359160 -3.1500030 C -4.0487470 1.6026030 -3.2447730 C -2.7578360 0.9507400 -3.2245270 N -1.6361750 1.6281560 -3.1188990 O -0.6443040 3.6509540 -2.9247190 N -2.6894340 -0.3672360 -3.3142960 H -2.8516920 4.6040980 -2.9707700 H -4.9376330 3.5267310 -3.1542940 H -4.9593830 1.0447610 -3.3310860 H -3.5136510 -0.9120230 -3.3952410 H -1.7946790 -0.8299350 -3.3010330 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2848 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -4.69 |