GA10/3.15A//GsStackFrom 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:
31
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 O -0.0504540 -1.6178530 -3.0328940 C 1.0293920 -1.0784590 -3.1266030 N 1.0999170 0.3105210 -3.2285410 C 2.2401210 1.0448270 -3.3391500 N 3.4334530 0.5219170 -3.3635050 C 3.4115810 -0.8191700 -3.2674580 C 2.3318990 -1.6598460 -3.1524330 N 2.7451410 -2.9758150 -3.0805400 C 4.0182190 -2.9198150 -3.1499710 N 4.4933620 -1.6323510 -3.2655320 N 2.0870530 2.3690480 -3.4250070 H 0.2128580 0.7884810 -3.2167550 H 4.6831900 -3.7591200 -3.1247610 H 5.4386800 -1.3377250 -3.3349980 H 2.9113910 2.9134700 -3.5059320 H 1.1910290 2.8146150 -3.4104660 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2849 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -9.14 |