A...A1H-bonded, 2 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-pVDZ to aug-cc-pVTZ Helgaker extrapolation to ) Tags: Complex, JSCH-2005 Structure:
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N -1.2744921 -0.0017953 -1.3782659 C -2.1152770 -0.0015179 -0.3381875 N -1.6375936 -0.0033248 0.9198720 C -2.5074052 -0.0030670 1.9505655 N -3.8371522 -0.0012513 1.9239415 C -4.2828181 0.0005849 0.6601536 C -3.5155952 0.0006434 -0.5034237 N -4.2984407 0.0028211 -1.6341051 C -5.5305121 0.0040931 -1.1536448 N -5.5811183 0.0027919 0.2133605 H -2.0528877 -0.0045852 2.9334633 H -6.4253358 0.0059818 -1.7533163 H -6.4045390 0.0033962 0.7920186 H -0.2596925 -0.0029765 -1.2406098 H -1.6728767 -0.0000588 -2.3000471 N 1.2734087 -0.0017991 1.3765409 C 2.1149782 -0.0015194 0.3371102 N 1.6382658 -0.0033244 -0.9213222 C 2.5089058 -0.0030642 -1.9513246 N 3.8386381 -0.0012477 -1.9236383 C 4.2833025 0.0005866 -0.6594937 C 3.5151554 0.0006426 0.5034653 N 4.2970793 0.0028188 1.6347785 C 5.5295364 0.0040924 1.1553161 N 5.5812428 0.0027936 -0.2116508 H 2.0551790 -0.0045813 -2.9345889 H 6.4238744 0.0059806 1.7557114 H 6.4051319 0.0033994 -0.7896412 H 0.2587211 -0.0029792 1.2389462 H 1.6714569 -0.0000645 2.2984633 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10174 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -14.5 |