AG08/3.19T//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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O -2.0303850 -1.8889030 -0.1320850 C -2.7935780 -0.9589290 -0.0670550 N -2.3254430 0.3299270 0.0230710 C -3.0734150 1.4709970 0.1028620 N -4.4253100 1.2514000 0.0875060 C -4.9840910 -0.0010070 -0.0000700 C -4.2544100 -1.1114560 -0.0777210 O -2.6009580 2.5682420 0.1795890 C -4.8233490 -2.4980370 -0.1746800 H -4.9936490 2.0645410 0.1443670 H -1.3198550 0.4560130 0.0318880 H -6.0579390 -0.0190050 -0.0013290 H -4.4932070 -3.1092230 0.6578860 H -4.4917710 -2.9879780 -1.0833720 H -5.9073000 -2.4705620 -0.1736470 C -3.3369590 -0.6409430 3.3908960 N -4.3247580 -1.6157810 3.3763480 C -4.0409560 -2.9359630 3.2899980 C -2.7744220 -3.3565600 3.2141470 C -1.7557370 -2.3300110 3.2303510 N -2.0543620 -1.0525720 3.3148920 O -3.6734450 0.5183010 3.4703070 N -0.4803010 -2.6733740 3.1585030 H -5.2616330 -1.2870980 3.4334500 H -4.8798930 -3.6062030 3.2865630 H -2.5244870 -4.3961080 3.1450650 H -0.2161270 -3.6266280 3.0937180 H 0.2361240 -1.9652240 3.1691180 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2846 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.07 |