G...C S3stack from hairpinFrom 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: NMR, hairpin, PDB ID 1PQT (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005, stack Structure:
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H -1.2611710 -4.7286740 -2.6257100 N -1.6090000 -4.2940000 -1.7860000 C -2.7550000 -4.5990000 -1.0690000 H -3.5136190 -5.2427470 -1.4922410 N -2.8650000 -3.9860000 0.0730000 C -1.6740000 -3.2820000 0.1910000 C -1.1780000 -2.4570000 1.2560000 O -1.7150000 -2.1460000 2.3170000 N 0.0980000 -1.9830000 1.0200000 H 0.4562670 -1.3045040 1.7132710 C 0.8280000 -2.2730000 -0.0890000 N 2.0180000 -1.7250000 -0.1770000 H 2.3044660 -0.9690820 0.4476800 H 2.5064670 -1.8555350 -1.0472790 N 0.3920000 -3.0250000 -1.1030000 C -0.8790000 -3.5010000 -0.9150000 H 3.2823840 -6.1134940 -1.3105350 N 2.5530000 -6.0070000 -0.6210000 C 1.3990000 -6.7620000 -0.6490000 H 1.3017290 -7.4646550 -1.4662410 C 0.4550000 -6.5890000 0.3070000 H -0.4593850 -7.1648600 0.2947650 C 0.7210000 -5.6290000 1.3280000 N -0.1590000 -5.3940000 2.2700000 H -1.0266130 -5.9017830 2.3125200 H 0.0709100 -4.7127400 3.0149280 N 1.8460000 -4.9310000 1.3860000 C 2.7800000 -5.0940000 0.4140000 O 3.8210000 -4.4400000 0.4780000 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1143 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -11.6 |