G...4-thioU wobbleH-bonded, 2 h-bond, only one amino group is nonplanarFrom 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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O 0.3144345 -1.1442948 0.0144949 C 1.3535742 -0.4837792 0.0219615 N 1.2957095 0.9167643 0.0619980 C 2.3569978 1.7719209 0.0564464 N 3.6092442 1.3935257 0.0165258 C 3.7175450 0.0431271 -0.0038819 C 2.7154197 -0.9260868 -0.0053966 N 3.2450349 -2.1934744 -0.0364308 C 4.5477687 -1.9938501 -0.0526937 N 4.8854175 -0.6639760 -0.0358567 N 2.0456853 3.1046346 0.1569813 H 0.3457459 1.3051947 0.0833829 H 5.2946011 -2.7690789 -0.0763507 H 5.8090734 -0.2651897 -0.0402909 H 2.8020253 3.7137889 -0.1056218 H 1.1380549 3.3808140 -0.1794301 O -1.3169188 1.9540889 -0.0350694 C -2.3291669 1.2492795 -0.0287951 N -2.3117178 -0.1155253 -0.0025392 C -3.4195015 -0.9596499 0.0079063 C -4.6908528 -0.2770302 -0.0148404 C -4.7376559 1.0709532 -0.0414746 N -3.5816109 1.8128549 -0.0480085 S -3.2558282 -2.5902318 0.0425862 H -5.5930477 -0.8648219 -0.0095256 H -1.3692770 -0.5503586 0.0090372 H -5.6601199 1.6316629 -0.0586834 H -3.6021712 2.8189896 -0.0637914 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10162 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -17.8 |