T...G 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 16.2460000 9.7810000 5.9650000 C 17.5950000 10.0510000 5.9930000 C 18.0920000 11.2690000 5.9020000 C 17.1390000 12.3410000 5.7640000 O 17.4920000 13.5330000 5.6630000 N 15.8280000 12.0550000 5.7130000 C 15.3100000 10.7970000 5.7960000 O 14.1120000 10.5770000 5.7580000 H 18.2280000 9.1744860 6.1031120 C 19.5529600 11.6051630 5.9357380 H 20.1631860 10.7042230 6.0438290 H 19.7760320 12.2828240 6.7658180 H 19.8526100 12.1260780 5.0209680 H 15.1383860 12.8499570 5.6472680 C 15.7717470 8.4029560 6.0779300 H 14.6864640 8.4223240 6.0045990 H 16.1825380 7.7884380 5.2708940 H 16.0652090 7.9755790 7.0417370 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, 1131–1139 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -6.2 |