mA...mT HPlanar, H-bonded structure, Hoogsteen arrangementFrom 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/TZVPP (RI- Resolution of Identity approximation, aug-cc-pVTZ to aug-cc-pVQZ Helgaker extrapolation at MP2 l) Tags: Complex, JSCH-2005, Hoogsteen, planar Structure:
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N 1.4233678 -2.5755572 -0.0177928 C 2.4164068 -1.6737862 -0.0069340 N 3.6894208 -2.0970069 0.0011813 C 4.6820785 -1.1903949 0.0099205 N 4.6008957 0.1417597 0.0124822 C 3.3223927 0.5333463 0.0042869 C 2.1894368 -0.2816944 -0.0057960 N 1.0473244 0.4790858 -0.0114405 C 1.4850348 1.7325334 -0.0051890 N 2.8426160 1.8225456 0.0046153 H 5.6822446 -1.6040945 0.0161209 H 0.8406886 2.5978945 -0.0067705 C 3.6543123 3.0217765 0.0114721 H 1.6817907 -3.5456829 -0.0088365 H 0.4430037 -2.3144424 -0.0119382 H 4.2913482 3.0300392 0.8917344 H 4.2797691 3.0498799 -0.8767515 H 2.9957930 3.8849549 0.0253861 N -1.7137952 0.0896100 -0.0160334 C -2.4110219 1.2713542 -0.0102985 N -3.7875706 1.1256389 -0.0070257 C -4.3748768 -0.1132637 0.0070053 C -3.6761626 -1.2738156 0.0090266 C -2.2277642 -1.1903377 -0.0021447 O -1.8742013 2.3720388 -0.0087627 O -1.4812933 -2.1730005 -0.0012821 C -4.3178351 -2.6216898 0.0206209 C -4.5749913 2.3488054 0.0099294 H -0.6740657 0.1873910 -0.0185734 H -5.4567167 -0.1063625 0.0145634 H -4.0169219 -3.1954743 -0.8545578 H -5.4025389 -2.5351168 0.0301255 H -4.0008440 -3.1876298 0.8951907 H -4.2676272 2.9948502 -0.8071476 H -4.4269734 2.8838422 0.9449871 H -5.6215286 2.0832557 -0.1007218 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15616 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -18.16 |