8-oxoG...GH-bonded, 2 h-bond, weakly nonplanarFrom 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-pVDZ to aug-cc-pVTZ Helgaker extrapolation to ) Tags: Complex, JSCH-2005 Structure:
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C -5.2998476 2.1696769 -0.1527418 N -4.0012332 2.3280352 0.0113365 C -3.5133825 1.0430020 0.0349501 N -5.6731934 0.8519995 -0.2385098 C -4.5348158 0.1058659 -0.1189924 N -2.1562547 -0.8394339 0.1532486 C -3.2316395 -1.6611847 -0.0119881 N -4.4661255 -1.2464671 -0.1599515 N -2.9527518 -3.0009490 0.0413727 H -6.0192845 2.9682219 -0.2165198 H -2.0059608 -3.2718138 -0.1741253 H -3.6766313 -3.5832294 -0.3425488 H -6.6016641 0.4841764 -0.3616632 H -1.2330572 -1.2973531 0.2284474 C -2.1744618 0.5575368 0.1742023 O -1.1240037 1.1950526 0.2956190 N 1.2638556 -0.1422038 0.1193086 C 1.2024891 -1.5065889 0.0798953 N 2.5150609 -1.9393418 -0.0155197 C 3.3711631 -0.8652191 -0.0318660 C 2.5823266 0.2608198 0.0542710 O 0.2004187 -2.2363595 0.1229392 C 3.1762467 1.5568980 0.0478905 N 4.5883289 1.4099390 -0.0474268 C 5.2845121 0.2404436 -0.1157151 N 4.7218815 -0.9391943 -0.1032764 O 2.6645381 2.6620253 0.1017547 N 6.6513076 0.3472133 -0.2677366 H 7.0896806 1.0869563 0.2575269 H 7.1055907 -0.5431980 -0.1372108 H 2.7741742 -2.9100741 -0.0564635 H 0.4151138 0.4528548 0.1972152 H 5.0828171 2.2880907 -0.1283728 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10177 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -22.8 |