C...C 11interstrand 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 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 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, 1131–1145 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | 3.1 |