6-thioG...GH-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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S -1.8166246 2.6821898 -0.0001323 C -0.1580956 2.6810732 -0.0000609 N 0.5668809 1.4952672 0.0000612 C 1.9289258 1.3802774 0.0002313 N 2.7529724 2.4104948 0.0000355 C 2.0872014 3.5809186 -0.0000521 C 0.7090604 3.8070941 -0.0000816 N 0.4280062 5.1539248 -0.0000845 C 1.6128743 5.7291564 -0.0000496 N 2.6486647 4.8271187 -0.0000590 N 2.4376947 0.1291202 0.0011300 H 0.0139020 0.6266213 0.0001583 H 1.7867621 6.7921840 -0.0000082 H 3.6347397 5.0250186 0.0000158 H 3.4373976 0.0573910 -0.0001455 H 1.8889030 -0.7194971 -0.0004252 O 1.5845436 -2.6967539 -0.0001530 C 0.4227905 -3.0880579 -0.0000036 N 0.1350039 -4.4687763 0.0000593 C -1.1124849 -5.0407117 -0.0002399 N -2.2264983 -4.3563305 -0.0000043 C -2.0034350 -3.0192765 0.0001096 C -0.7909434 -2.3397387 0.0000690 N -0.9816420 -0.9826389 0.0000103 C -2.2944101 -0.8306632 0.0000066 N -2.9493710 -2.0333946 0.0000657 N -1.1503939 -6.3976637 -0.0016596 H 0.9553753 -5.0587791 -0.0001303 H -2.7848264 0.1304484 -0.0000198 H -3.9468229 -2.1737881 0.0000098 H -2.0477574 -6.8436736 0.0002445 H -0.3206311 -6.9565723 0.0005285 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10167 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -22.7 |