G...C S2stack 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 3.1762460 2.3738070 2.9634160 N 2.3770000 1.8470000 3.2830000 C 1.6370000 2.2160000 4.3790000 H 1.9902970 3.0843050 4.9210710 C 0.5610000 1.4930000 4.7730000 H -0.0085000 1.7736330 5.6470440 C 0.1830000 0.3990000 3.9430000 N -0.8510000 -0.3400000 4.2540000 H -1.1799330 -1.0651510 3.5908230 H -1.4362750 -0.1022370 5.0377650 N 0.8500000 0.0580000 2.8540000 C 1.9550000 0.7640000 2.4990000 O 2.5580000 0.4150000 1.4830000 H 0.0112670 4.2441280 0.3057270 N -0.1600000 4.2010000 1.2990000 C 0.1490000 5.1520000 2.2350000 H 0.8336150 5.9557770 2.0023890 N -0.3040000 4.9000000 3.4380000 C -1.1470000 3.7970000 3.2290000 C -2.0790000 3.1160000 4.0900000 O -2.3440000 3.3110000 5.2740000 N -2.7730000 2.0930000 3.4630000 H -3.4444620 1.6202680 4.0533010 C -2.5700000 1.7190000 2.1650000 N -3.2200000 0.6740000 1.7040000 H -3.7884800 0.1079360 2.3113460 H -3.0424470 0.3264300 0.7529310 N -1.7100000 2.3160000 1.3470000 C -1.0480000 3.3630000 1.9240000 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1140 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -7.7 |