U...U “calcutta”H-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-pVTZ to aug-cc-pVQZ Helgaker extrapolation at ) Tags: Complex, JSCH-2005 Structure:
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O 3.5986069 0.3187715 -0.0000425 C 3.1043656 -0.7907721 0.0000494 N 3.8766606 -1.9463148 0.0000974 C 3.3523333 -3.2081585 0.0000314 C 2.0204180 -3.4182033 0.0000005 C 1.1157326 -2.2823273 -0.0000024 N 1.7481024 -1.0416244 0.0001189 O -0.1074745 -2.3680037 -0.0001125 H 1.6059877 -4.4112397 -0.0000642 H 4.8710378 -1.7927175 -0.0000238 H 1.1448708 -0.2099855 0.0000657 H 4.0702664 -4.0151053 -0.0000042 O 0.0832848 1.3018469 -0.0000275 C -1.1439944 1.3419495 0.0000322 N -1.7902509 2.5769847 0.0001252 C -3.1492468 2.8315090 0.0000032 N -3.9059521 1.6745104 0.0001278 C -3.3673000 0.4141979 0.0000554 C -2.0348331 0.2020916 0.0000036 O -3.6310511 3.9463823 -0.0001798 H -1.6060027 -0.7883399 -0.0000828 H -4.9024679 1.8155815 -0.0000087 H -1.1951712 3.3944157 0.0000479 H -4.0815013 -0.3955360 0.0000308 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10155 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -10.3 |