AG08/3.19T//GisinterstrandFrom 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 Structure:
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O 1.5241600 -0.5494170 3.3837280 C 1.3439910 0.6454500 3.3087260 N 0.0438450 1.1430380 3.2271380 C -0.3032010 2.4557550 3.1386110 N 0.5626500 3.4294030 3.1191180 C 1.8322280 2.9929620 3.1959900 C 2.2991810 1.7048790 3.2880520 N 3.6791050 1.6903250 3.3455930 C 4.0186060 2.9192810 3.2900230 N 2.9399160 3.7704860 3.1975320 N -1.6107030 2.7204770 3.0698940 H -0.6847300 0.4469420 3.2365720 H 5.0225530 3.2920270 3.3102000 H 2.9511880 4.7614640 3.1419340 H -1.8744930 3.6737330 3.0051240 H -2.3112160 2.0058100 3.0815320 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 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2850 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -0.47 |