G...U 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-pVTZ to aug-cc-pVQZ Helgaker extrapolation at ) Tags: Complex, JSCH-2005 Structure:
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O -1.3445145 -0.0017812 0.2109785 C -0.5827723 -0.0011739 1.1802676 N 0.8024859 -0.0013909 0.9807253 C 1.7623754 -0.0004370 1.9497163 N 1.5138727 0.0005531 3.2372784 C 0.1802572 0.0006138 3.4773368 C -0.8864943 -0.0001193 2.5787139 N -2.0960454 0.0003342 3.2323438 C -1.7654415 0.0013112 4.5084219 N -0.4076744 0.0015312 4.7105883 N 3.0436067 -0.0006786 1.5010046 H 1.1059736 -0.0017584 -0.0014454 H -2.4611653 0.0018946 5.3301928 H 0.0813329 0.0022447 5.5900062 H 3.7807912 0.2008871 2.1781729 H 3.2486220 -0.0002735 0.5197891 O 1.7201107 -0.0009041 -1.6341114 C 0.9160823 -0.0002542 -2.5726633 N -0.4364135 -0.0009531 -2.4309422 C -1.3901935 -0.0001633 -3.4689726 C -0.8112768 0.0014209 -4.8053842 C 0.5255837 0.0020253 -4.9588359 N 1.3652416 0.0012542 -3.8724327 O -2.5802179 -0.0008229 -3.2195788 H -1.4757079 0.0020523 -5.6523281 H -0.8069002 -0.0016737 -1.4589893 H 1.0090483 0.0031967 -5.9240562 H 2.3651020 0.0016683 -3.9825177 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10153 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -19.1 |