TG03.19A//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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N -1.0423840 -1.6069870 0.0000000 C -1.5033500 -0.3572920 0.0000000 N -0.6443890 0.6621890 0.0000000 C -1.1104570 1.9105230 0.0000000 N -2.3570820 2.3114180 0.0000000 C -3.2027210 1.2835770 0.0000000 C -2.8736500 -0.0512580 0.0000000 N -4.0080740 -0.8400400 0.0000000 C -4.9747240 -0.0009990 0.0000000 N -4.5630980 1.3068540 0.0000000 H -0.3540060 2.6754590 0.0000000 H -6.0151290 -0.2568420 0.0000000 H -5.1340420 2.1193020 0.0000000 H -0.0593220 -1.7847170 0.0000000 H -1.6856960 -2.3618500 0.0000000 O 1.5260840 -0.5520650 3.1800000 C 1.3443760 0.6449210 3.1800000 N 0.0425540 1.1448140 3.1800000 C -0.3063080 2.4600320 3.1800000 N 0.5591430 3.4342300 3.1800000 C 1.8302990 2.9956180 3.1800000 C 2.2991410 1.7049340 3.1800000 N 3.6802460 1.6887540 3.1800000 C 4.0186070 2.9192800 3.1800000 N 2.9380180 3.7730980 3.1800000 N -1.6152210 2.7266950 3.1800000 H -0.6858270 0.4484520 3.1800000 H 5.0229680 3.2914560 3.1800000 H 2.9481490 4.7656470 3.1800000 H -1.8803400 3.6817820 3.1800000 H -2.3154950 2.0117000 3.1800000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2848 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -4.22 |