A...A3H-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 1.9051383 -0.1221668 1.3018987 C 1.2306207 -0.0724496 2.4599521 N 1.9188011 -0.0911776 3.6114745 C 1.2468662 -0.0458415 4.7741848 N -0.0695564 0.0217460 4.9796590 C -0.7242768 0.0390915 3.8148784 C -0.1771642 -0.0054840 2.5309668 N -1.1622374 0.0280993 1.5676491 C -2.2864196 0.0935989 2.2653565 N -2.0826685 0.1041226 3.6120321 H 1.8637884 -0.0652578 5.6631315 H -3.2746103 0.1375165 1.8384429 H -2.7831685 0.1478311 4.3334811 H 2.9067312 -0.1495396 1.3694272 H 1.4544353 -0.0668897 0.3920587 N -1.9061558 -0.0641839 -1.3006378 C -1.2309020 -0.0492565 -2.4591003 N -1.9184496 -0.0947841 -3.6103362 C -1.2461054 -0.0720254 -4.7734664 N 0.0702056 -0.0055843 -4.9798973 C 0.7244044 0.0360165 -3.8154103 C 0.1769597 0.0162410 -2.5310350 N 1.1617828 0.0675370 -1.5681922 C 2.2861580 0.1193292 -2.2667167 N 2.0827966 0.1037780 -3.6134111 H -1.8625819 -0.1122096 -5.6620263 H 3.2742511 0.1708248 -1.8404275 H 2.7834317 0.1345490 -4.3353905 H -2.9057988 -0.1329805 -1.3671674 H -1.4533881 -0.0384046 -0.3902022 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10176 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -12.2 |