GT10/3.15T//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
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 -2.9680270 1.1361760 H 4.4917710 -3.1206680 -0.6026110 H 5.9073000 -2.4673100 0.2149720 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), 2854-2843 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -4.96 |