G...2-thioU wobbleH-bonded, 2 h-bond, substantially 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 0.2958263 -1.2112383 0.3424002 C 1.3078216 -0.5286166 0.1794526 N 1.2037967 0.8617133 0.0406924 C 2.2285795 1.7353917 -0.1726765 N 3.4850711 1.3842589 -0.2697628 C 3.6408598 0.0475045 -0.1126641 C 2.6766347 -0.9371114 0.0982060 N 3.2448896 -2.1840776 0.1912254 C 4.5343218 -1.9574061 0.0391817 N 4.8260700 -0.6298861 -0.1485794 N 1.8780889 3.0609691 -0.2292539 H 0.2531805 1.2355886 0.1433595 H 5.3034685 -2.7105809 0.0557498 H 5.7326070 -0.2147977 -0.2854525 H 2.6033664 3.6462550 -0.6086135 H 0.9511283 3.2665112 -0.5646975 S -1.8220636 2.0964300 0.3299922 C -2.7962507 0.7575832 0.0980480 N -2.3768437 -0.5243435 0.0586503 C -3.1865402 -1.6725337 -0.1260894 C -4.6014876 -1.3770894 -0.2724329 C -5.0258914 -0.0988346 -0.2322480 N -4.1419110 0.9324971 -0.0553359 O -2.6885486 -2.7802641 -0.1499990 H -5.2868250 -2.1961027 -0.4114699 H -1.3618003 -0.7128334 0.1812758 H -6.0623003 0.1861824 -0.3346801 H -4.4551541 1.8895240 -0.0237988 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10163 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -16.6 |