T...Cinterstrand 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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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 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 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1141 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -0.1 |