A...Ginterstrand 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 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 18.8920000 9.6580000 9.7710000 N 18.5280000 11.0700000 9.5880000 C 19.3770000 12.1420000 9.6130000 N 18.7760000 13.3090000 9.4320000 C 17.4530000 12.9640000 9.3170000 C 16.2780000 13.7530000 9.1210000 O 16.2220000 14.9840000 9.0220000 N 15.1360000 13.0410000 9.0450000 C 15.0850000 11.6720000 9.1350000 N 13.8450000 11.1640000 9.0360000 N 16.1360000 10.8810000 9.3170000 C 17.2760000 11.5910000 9.3940000 H 14.2561290 13.5779040 8.9264920 H 13.0354310 11.7259420 8.7508330 H 13.7773690 10.1594100 9.0211800 H 17.9880060 9.0643740 9.6322420 H 19.2851540 9.4890700 10.7774400 H 19.6407390 9.3607520 9.0321720 H 20.4431070 12.0114850 9.7460660 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 | -4.8 |