A...C Sstack from AC stepFrom 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: Crystal, PDB ID 5DNB, Dickerson decamer (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005, stack Structure:
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N 10.9240000 16.7550000 5.5620000 C 11.6470000 17.8510000 5.8140000 N 12.9490000 17.6590000 5.9790000 C 13.0500000 16.2780000 5.7950000 C 14.1950000 15.4230000 5.8560000 N 15.4060000 15.8590000 6.0610000 N 13.9020000 14.1180000 5.6250000 C 12.6770000 13.6430000 5.3990000 N 11.5490000 14.4040000 5.3300000 C 11.8450000 15.6910000 5.5460000 H 11.1804230 18.8265530 5.8822870 H 12.5884030 12.5696370 5.2620740 H 16.1977530 15.2199420 5.9750360 H 15.5570940 16.8510580 6.1500010 C 9.4931860 16.6413650 5.3399050 H 9.0446590 17.6337380 5.4112840 H 9.2947180 16.2234190 4.3499330 H 9.0442270 15.9854440 6.0897950 C 9.1690000 13.6920000 8.6010000 N 10.3470000 14.4960000 8.8170000 C 11.5790000 13.8470000 8.7070000 O 11.6020000 12.6420000 8.4120000 N 12.6940000 14.5550000 8.8810000 C 12.6740000 15.9260000 9.1860000 N 13.8310000 16.5100000 9.3350000 C 11.4220000 16.5640000 9.2670000 C 10.3210000 15.8540000 9.0930000 H 9.1403680 12.8642760 9.3131620 H 8.2785600 14.3117950 8.7260530 H 9.1795130 13.2651190 7.5953140 H 11.3501160 17.6252970 9.4808030 H 9.3300790 16.2918180 9.1491660 H 14.7113690 15.9651740 9.2135180 H 13.8876420 17.4962710 9.5342540 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1138 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.7 |