2-aminoA...T plH-bonded, 3 h-bond, planarFrom 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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N 0.3803518 5.2710590 0.0000000 C -0.9827443 5.4382698 0.0000000 N -1.6445695 4.2964704 0.0000000 C -0.6462489 3.3468246 0.0000000 C 0.6196111 3.9194590 0.0000000 N 1.7959710 3.2884069 0.0000000 C 1.6381971 1.9602261 0.0000000 N 0.4661224 1.2614481 0.0000000 C -0.6897222 1.9395705 0.0000000 N 2.7687654 1.2167374 0.0000000 N -1.8599123 1.2852151 0.0000000 H 1.0814580 5.9922927 0.0000000 H -1.4336046 6.4162469 0.0000000 H -1.9018421 0.2719784 0.0000000 H -2.7003404 1.8337683 0.0000000 H 3.6406811 1.7091587 0.0000000 H 2.7459099 0.2072280 0.0000000 C 1.6184078 -2.2819447 0.0000000 N 0.4001260 -1.6517356 0.0000000 C -0.8434818 -2.2665916 0.0000000 C -0.8382446 -3.7219904 0.0000000 C 0.3574635 -4.3499319 0.0000000 N 1.5408193 -3.6563635 0.0000000 C -2.1496426 -4.4344119 0.0000000 O -1.8782774 -1.6012490 0.0000000 O 2.6941241 -1.6972351 0.0000000 H 0.4220912 -0.6062649 0.0000000 H 2.4263852 -4.1347427 0.0000000 H 0.4460260 -5.4270144 0.0000000 H -2.7348414 -4.1561542 -0.8748178 H -2.0041973 -5.5125757 0.0000000 H -2.7348414 -4.1561542 0.8748178 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10160 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -19.7 |