U...U plH-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 at ) Tags: Complex, JSCH-2005 Structure:
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O 3.0139530 -0.0000663 -2.3714607 C 3.0149686 -0.0000275 -1.1572038 N 4.1880062 -0.0001806 -0.4139005 C 4.2197761 0.0000190 0.9517028 C 3.0868691 0.0000352 1.6837875 C 1.8067676 -0.0000168 1.0072050 N 1.8766809 0.0001650 -0.3776725 O 0.7209062 0.0000058 1.5860958 H 3.1056982 -0.0000395 2.7597452 H 5.0361993 0.0000319 -0.9554725 H 0.9797808 -0.0001787 -0.8806223 H 5.2026538 0.0000504 1.3991588 O -0.6997337 0.0001361 -1.5583592 C -1.7610439 0.0000592 -0.9401093 N -2.9691203 0.0001496 -1.6022795 C -4.1792891 0.0000396 -0.9575726 C -4.2572226 -0.0001289 0.3871173 C -3.0393068 -0.0001349 1.1840453 N -1.8606585 -0.0000544 0.4209370 O -2.9932145 -0.0002449 2.4009987 H -5.2057276 0.0004029 0.8960881 H -2.9068168 0.0002610 -2.6064637 H -0.9648574 -0.0000753 0.9279392 H -5.0495438 0.0000916 -1.5966575 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10156 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -13.7 |