TA08/3.16T//TisinterstrandFrom 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 1.3473090 1.4479140 -0.7794320 C 2.3605260 1.5129430 -0.1308130 N 2.3135810 1.6030670 1.2396240 C 3.3775550 1.6828570 2.0937100 N 4.5954240 1.6675010 1.4671030 C 4.7398420 1.5799270 0.1033200 C 3.7027260 1.5022770 -0.7272960 O 3.2672880 1.7595820 3.2832490 C 3.8153430 1.4053200 -2.2218250 H 5.3872210 1.7243610 2.0648200 H 1.3961730 1.6118840 1.6702820 H 5.7555700 1.5786680 -0.2456340 H 3.3501360 0.4957970 -2.5852230 H 3.3109870 2.2369830 -2.7010640 H 4.8546930 1.4081210 -2.5307720 O -1.3473090 -1.4479140 -0.7794320 C -2.3605260 -1.5129430 -0.1308130 N -2.3135810 -1.6030670 1.2396240 C -3.3775550 -1.6828570 2.0937100 N -4.5954240 -1.6675010 1.4671030 C -4.7398420 -1.5799270 0.1033200 C -3.7027260 -1.5022770 -0.7272960 O -3.2672880 -1.7595820 3.2832490 C -3.8153430 -1.4053200 -2.2218250 H -5.3872210 -1.7243610 2.0648200 H -1.3961730 -1.6118840 1.6702820 H -5.7555700 -1.5786680 -0.2456340 H -3.3109870 -2.2369830 -2.7010640 H -3.3501360 -0.4957970 -2.5852230 H -4.8546930 -1.4081210 -2.5307720 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2841 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | 0.7 |