AA20/3.05TAis2005interstrandFrom 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 -1.3923840 -1.5825730 -0.2790500 C -1.8533500 -0.3518640 -0.0620430 N -0.9943890 0.6521290 0.1149880 C -1.4604570 1.8814980 0.3317590 N -2.7070820 2.2763020 0.4013740 C -3.5527210 1.2640760 0.2228910 C -3.2236500 -0.0504790 -0.0089010 N -4.3580740 -0.8272780 -0.1458710 C -5.3247240 -0.0009840 -0.0001730 N -4.9130980 1.2870000 0.2269330 H -0.7040060 2.6348130 0.4645890 H -6.3651290 -0.2529400 -0.0446000 H -5.4840420 2.0871050 0.3680130 H -0.4093220 -1.7576030 -0.3099130 H -2.0356960 -2.3259680 -0.4101310 O 2.4555320 -0.5209070 3.3788050 C 2.5333330 0.6704300 3.2169230 N 1.4067200 1.4246400 2.9925690 C 1.3497150 2.7756270 2.7939400 N 2.5708460 3.3948650 2.8321660 C 3.7496420 2.7230470 3.0501750 C 3.8036770 1.4072660 3.2434740 O 0.3307920 3.3742620 2.6029400 C 5.0685490 0.6342580 3.4848390 H 2.5588020 4.3783590 2.6906210 H 0.5200190 0.9342720 2.9706210 H 4.6288470 3.3398640 3.0533080 H 5.0316430 0.1233820 4.4405330 H 5.2089370 -0.1230850 2.7216660 H 5.9296670 1.2931580 3.4791940 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2857 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -2.16 |