C...Ainterstrand 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 -3.4958570 -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 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 | -3 |