mG...mC WCPlanar, H-bonded structure, Watson-Crick arrangementFrom 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/TZVPP (RI- Resolution of Identity approximation, aug-cc-pVTZ to aug-cc-pVQZ Helgaker extrapolation at MP2 l) Tags: Complex, JSCH-2005, Watson-Crick, planar Structure:
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C -0.8133331 -0.0866715 2.9789275 N -0.6596824 -0.0799211 4.3738426 C 0.5690989 0.0065483 4.9361002 C 1.6895413 0.0878038 4.1758957 C 1.5121802 0.0788250 2.7574552 N 0.3010370 0.0009434 2.2093349 O -1.9566795 -0.1721648 2.5197622 N 2.5630702 0.1536301 1.9395171 C -1.8703132 -0.1697062 5.1759469 H 0.5992246 0.0046040 6.0165438 H 2.6640151 0.1533452 4.6318609 H 3.4878053 0.1855364 2.3258249 H 2.4345725 0.0922431 0.9177005 H -2.4003892 -1.0888680 4.9431219 H -2.5250547 0.6677091 4.9519253 H -1.5896839 -0.1549564 6.2247983 O 2.2125806 -0.0495287 -0.7919145 C 1.1295844 -0.0091268 -1.3874888 N -0.0672022 0.0855128 -0.6713507 C -1.3285435 0.1453481 -1.2005422 N -1.5812601 0.1027260 -2.4911624 C -0.4460576 0.0088365 -3.2186883 C 0.8814078 -0.0466784 -2.7933188 N 1.7434051 -0.1366731 -3.8585399 C 0.9419745 -0.1354113 -4.9081560 N -0.3886567 -0.0498363 -4.5825778 N -2.3394192 0.3029765 -0.3108597 H 0.0331014 0.0898348 0.3565931 H 1.2604461 -0.1939844 -5.9363793 C -1.5258946 -0.0225882 -5.4753265 H -3.2566158 0.1569838 -0.6925288 H -2.1947491 0.0836423 0.6730029 H -2.1741480 -0.8737721 -5.2827842 H -2.0939825 0.8923400 -5.3277349 H -1.1628640 -0.0654072 -6.4980769 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15614 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -31.59 |