G...C WC(1)Planar, 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 -1.0398599 -0.0950435 2.9628987 N -0.8760506 -0.1198953 4.3522101 C 0.3372729 -0.0573522 4.9526643 C 1.4603152 0.0294729 4.2021231 C 1.2876371 0.0522766 2.7771415 N 0.0866353 -0.0006919 2.2061593 O -2.1779850 -0.1592983 2.4996990 N 2.3517978 0.1313296 1.9777210 H -1.7254816 -0.1869061 4.8897274 H 0.3482118 -0.0833071 6.0321432 H 2.4345221 0.0778275 4.6597911 H 3.2714721 0.1534551 2.3764404 H 2.2350290 0.1077513 0.9551229 O 2.0171439 0.0263963 -0.7905108 C 0.9445057 0.0313388 -1.4013109 N -0.2671137 0.0963439 -0.7051367 C -1.5207327 0.1136461 -1.2552546 N -1.7528129 0.0544172 -2.5494108 C -0.6040129 -0.0113445 -3.2574879 C 0.7161247 -0.0244271 -2.8113172 N 1.6041685 -0.0981114 -3.8601422 C 0.8295480 -0.1292217 -4.9265187 N -0.5075993 -0.0802063 -4.6198760 N -2.5513427 0.2447649 -0.3850923 H -0.1820496 0.1041077 0.3219703 H 1.1760819 -0.1871623 -5.9443460 H -1.2844954 -0.0872596 -5.2590531 H -3.4573855 0.0691895 -0.7801319 H -2.4169221 0.0545062 0.6045745 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15613 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -32.06 |