2-thioU....2-thioUH-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 Structure:
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S -0.2983354 -0.0000513 0.0606545 C -0.2090863 -0.0000888 1.7027085 N 0.9916329 -0.0001803 2.3727915 C 1.1063707 0.0000024 3.7325291 C 0.0163475 0.0001662 4.5304894 C -1.2953719 0.0000721 3.9249070 N -1.2941374 -0.0000268 2.5353745 O -2.3533146 0.0000820 4.5510728 H 0.0943097 0.0003348 5.6041112 H 1.8067829 -0.0002554 1.7802008 H -2.2194333 0.0000304 2.0853365 H 2.1154718 0.0000158 4.1172107 S -4.3480040 0.0005221 1.2455679 C -5.4129697 0.0002108 2.5234518 N -6.7626348 0.0001784 2.2970286 C -7.6987363 0.0000487 3.2957366 C -7.3354268 -0.0001000 4.5945383 C -5.9267360 -0.0001870 4.9466675 N -5.0628029 0.0000198 3.8318987 O -5.4752372 -0.0004103 6.0770807 H -8.0659143 -0.0001724 5.3856633 H -7.0337303 0.0003183 1.3267291 H -4.0549036 0.0000246 4.0487228 H -8.7287725 0.0000774 2.9713072 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10178 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -12.6 |