C...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:
29
H 4.0780890 0.2050200 6.5267380 N 3.3380000 -0.4520000 6.3380000 C 2.1440000 -0.6140000 7.0100000 H 1.9445960 -0.0744500 7.9251340 N 1.3390000 -1.4880000 6.4770000 C 2.0190000 -1.9110000 5.3320000 C 1.6500000 -2.8430000 4.3020000 O 0.6370000 -3.5330000 4.1980000 N 2.5960000 -2.9520000 3.3010000 H 2.3705000 -3.6388980 2.5623150 C 3.7610000 -2.2490000 3.2730000 N 4.5620000 -2.4690000 2.2580000 H 4.3528370 -3.1696290 1.5459440 H 5.4428290 -1.9835850 2.2550440 N 4.1450000 -1.3880000 4.2160000 C 3.2280000 -1.2560000 5.2240000 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 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1142 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -12.4 |