GT10/3.15A//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:
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N -1.0423840 -1.6008720 -0.1400580 C -1.5033500 -0.3559320 -0.0311400 N -0.6443890 0.6596690 0.0577140 C -1.1104570 1.9032530 0.1665130 N -2.3570820 2.3026230 0.2014530 C -3.2027210 1.2786930 0.1118710 C -2.8736500 -0.0510630 -0.0044670 N -4.0080740 -0.8368430 -0.0732140 C -4.9747240 -0.0009950 -0.0000870 N -4.5630980 1.3018810 0.1139000 H -0.3540060 2.6652780 0.2331820 H -6.0151290 -0.2558650 -0.0223850 H -5.1340420 2.1112380 0.1847090 H -0.0593220 -1.7779260 -0.1555480 H -1.6856960 -2.3528630 -0.2058490 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), 2854-2842 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -5.44 |