A...4-thioU 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-pVDZ to aug-cc-pVTZ Helgaker extrapolation to ) Tags: Complex, JSCH-2005, H-bond, Watson-Crick Structure:
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N -2.3081868 0.7091068 0.0000285 C -1.2051249 1.4749768 -0.0000074 N 0.0068404 0.8955116 -0.0000239 C 1.1080909 1.6831490 -0.0000001 N 1.1718597 3.0108449 0.0000248 C -0.0467899 3.5587068 0.0000144 C -1.2685607 2.8863732 -0.0000096 N -2.3312449 3.7631581 -0.0000201 C -1.7532251 4.9525322 0.0000002 N -0.3875112 4.8900390 0.0000301 H 2.0473735 1.1474715 -0.0000027 H -2.2800394 5.8934739 -0.0000005 H 0.2491479 5.6682121 -0.0000014 H -2.2351122 -0.2997556 -0.0000060 H -3.2108389 1.1496550 -0.0000063 S -1.7524155 -2.8468749 -0.0000015 C -0.1157899 -3.0959877 0.0000038 N 0.7757259 -2.0472741 0.0000119 C 2.1570215 -2.1260472 0.0000127 N 2.6399748 -3.4231595 0.0000214 C 1.8308010 -4.5235818 0.0000026 C 0.4852439 -4.4036601 -0.0000120 O 2.8928976 -1.1571548 -0.0000022 H -0.1424437 -5.2790356 -0.0000032 H 3.6448728 -3.5071844 -0.0000023 H 0.4048510 -1.0816361 -0.0000008 H 2.3325010 -5.4794294 -0.0000001 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10158 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -14.2 |