8-oxoG...C WCH-bonded, 3 h-bond, planarFrom 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: MP2/cc-pVTZ (RI- Resolution of Identity approximation used, aug-cc-pVTZ to aug-cc-pVQZ Helgaker extrapolation at ) Tags: Complex, JSCH-2005, H-bond, Watson-Crick Structure:
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N -0.7878100 0.0020606 -4.2304138 C -0.8092899 0.0015891 -2.8583291 C 0.5077793 -0.0002173 -2.4445540 N 1.3042354 -0.0007671 -3.5776764 C 0.5251204 0.0003646 -4.7183358 C 0.8109948 -0.0022184 -1.0723889 N -0.3541156 -0.0012118 -0.3048371 C -1.6266470 0.0012022 -0.7959383 N -1.9085135 0.0021412 -2.0882229 O 1.9375199 -0.0047453 -0.5373376 N -2.6234345 0.0038170 0.1093233 O 0.8790764 -0.0004039 -5.8828291 H -1.5908258 0.0034199 -4.8351827 H -0.2139163 -0.0018761 0.7197062 H -3.5584869 0.0004853 -0.2509512 H -2.4522376 -0.0015362 1.1120222 H 2.3082381 -0.0028321 -3.6013832 N 2.3837158 0.0024084 2.1880115 C 1.3635083 0.0013168 3.0441674 C 1.6066986 0.0037303 4.4583838 C 0.5209494 0.0030055 5.2667859 N -0.7245613 -0.0002446 4.7321333 C -0.9573175 -0.0028235 3.3551883 N 0.1301240 -0.0019248 2.5406741 O -2.1208999 -0.0056022 2.9504908 H -1.5467235 -0.0008598 5.3145350 H 0.5868645 0.0048893 6.3446020 H 2.6043649 0.0062410 4.8655851 H 3.3229417 0.0045233 2.5396202 H 2.2148236 0.0000552 1.1689293 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10151 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -33.3 |