A...G Sstack 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:
31
H -3.4958570 -1.4150050 -3.9137580 N -3.0510000 -1.0010000 -3.1090000 C -3.5590000 -0.8800000 -1.8360000 H -4.5790060 -1.1582720 -1.6128580 N -2.7220000 -0.3740000 -0.9680000 C -1.5590000 -0.1810000 -1.7250000 C -0.2720000 0.3480000 -1.4650000 N 0.1070000 0.8840000 -0.3230000 H 1.0433330 1.2579620 -0.3065570 H -0.5751070 1.2407790 0.3499520 N 0.6670000 0.3750000 -2.4130000 C 0.3480000 -0.0810000 -3.6160000 H 1.1321870 -0.0417550 -4.3673920 N -0.8160000 -0.5790000 -4.0190000 C -1.7380000 -0.6050000 -3.0150000 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 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1141 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.5 |