G...6-thioGH-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 -2.1042101 2.1109877 -0.0000208 C -0.9861671 2.6187107 -0.0000392 N 0.1630602 1.8075078 0.0000102 C 1.4605433 2.2338425 0.0001555 N 1.8191828 3.4984777 -0.0000542 C 0.7428289 4.3179348 -0.0001135 C -0.6139590 4.0028703 -0.0000745 N -1.3931127 5.1362751 -0.0000141 C -0.5202985 6.1236314 -0.0000063 N 0.7801628 5.6851901 -0.0000822 N 2.4058015 1.2657395 0.0011086 H -0.0159870 0.7952237 0.0001524 H -0.7678388 7.1715226 0.0000486 H 1.6159456 6.2449111 -0.0000097 H 3.3631616 1.5602679 -0.0004150 H 2.1837654 0.2818725 -0.0005076 S 2.4306485 -2.2874888 -0.0000855 C 0.9168812 -2.9468359 -0.0000744 N 0.7467080 -4.3320487 -0.0000158 C -0.4440553 -5.0077630 0.0002108 N -1.6149750 -4.4178761 -0.0000758 C -1.5042335 -3.0717080 -0.0001193 C -0.3421815 -2.2986807 -0.0000424 N -0.6475784 -0.9636606 0.0000146 C -1.9693802 -0.9175554 -0.0000159 N -2.5269735 -2.1675435 -0.0001085 N -0.3741558 -6.3629805 0.0018230 H 1.6159815 -4.8501428 0.0002176 H -2.5316778 0.0048746 0.0000297 H -3.5101913 -2.3858700 -0.0000954 H -1.2351647 -6.8756289 -0.0006400 H 0.4955304 -6.8577215 -0.0011689 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10166 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -21.8 |