AA20/3.05ATis2005interstrandFrom 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 1.6803850 -1.8647480 0.3288050 C 2.4435780 -0.9466670 0.1669230 N 1.9754430 0.3257080 -0.0574310 C 2.7234150 1.4521870 -0.2560600 N 4.0753100 1.2353980 -0.2178340 C 4.6340910 -0.0009940 0.0001750 C 3.9044100 -1.0972430 0.1934740 O 2.2509580 2.5354000 -0.4470600 C 4.4733490 -2.4660930 0.4348390 H 4.6436490 2.0381400 -0.3593790 H 0.9698550 0.4501820 -0.0793790 H 5.7079390 -0.0187620 0.0033080 H 4.1432070 -2.8577080 1.3905330 H 4.1417710 -3.1613140 -0.3283340 H 5.5573000 -2.4391850 0.4291940 N -0.1962490 -2.0987510 2.7709500 C -1.2925710 -1.3740360 2.9879570 N -1.1877890 -0.0569040 3.1649880 C -2.2874510 0.6637280 3.3817590 N -3.5280520 0.2503840 3.4513740 C -3.6172170 -1.0655780 3.2728910 C -2.5783160 -1.9356530 3.0410990 N -3.0394940 -3.2308940 2.9041290 C -4.3072140 -3.1305910 3.0498260 N -4.7312590 -1.8466420 3.2769330 H -2.1182570 1.7178040 3.5145890 H -5.0008230 -3.9459620 3.0054000 H -5.6634530 -1.5349360 3.4180130 H 0.7019450 -1.6625240 2.7400870 H -0.2797430 -3.0783000 2.6398690 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2858 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -2.34 |