I...C WCH-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, H-bond, Watson-Crick Structure:
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C -0.0399020 0.0000000 -0.0353727 N -0.0114814 0.0000000 1.3676751 C 1.1387066 0.0000000 2.0831816 C 2.3367544 0.0000000 1.4511865 C 2.3093819 0.0000000 0.0167889 N 1.1708246 0.0000000 -0.6653863 O -1.1150036 0.0000000 -0.6203815 N 3.4490015 0.0000000 -0.6790500 H -0.9108314 0.0000000 1.8214404 H 1.0410884 0.0000000 3.1587270 H 3.2607830 0.0000000 2.0056829 H 4.3278873 0.0000000 -0.1979709 H 3.4179786 0.0000000 -1.7058513 O 3.2403090 0.0000000 -3.4870523 C 2.1818608 0.0000000 -4.1224126 N 0.9469308 0.0000000 -3.4715093 C -0.2749703 0.0000000 -4.0613039 N -0.4833351 0.0000000 -5.3532242 C 0.6850532 0.0000000 -6.0363493 C 1.9918547 0.0000000 -5.5441185 N 2.9083577 0.0000000 -6.5651625 C 2.1671699 0.0000000 -7.6581930 N 0.8245995 0.0000000 -7.3970665 H -1.1112956 0.0000000 -3.3753120 H 0.9890303 0.0000000 -2.4307715 H 2.5507838 0.0000000 -8.6645924 H 0.0674277 0.0000000 -8.0602299 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10152 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -24.9 |