G...A4H-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:
31
O 5.3545637 -1.5839084 0.1643820 C 4.3016967 -0.9781139 0.1123080 N 3.0713646 -1.6809667 0.2659334 C 1.8042754 -1.1676035 0.2494339 N 1.5592029 0.1129485 0.0745442 C 2.6978871 0.8367062 -0.0926982 C 4.0240233 0.4175244 -0.0912729 N 4.8841613 1.4681703 -0.3008504 C 4.0879153 2.5107452 -0.4295656 N 2.7596551 2.1849030 -0.3099959 N 0.7798744 -2.0309505 0.4761070 H 3.1965102 -2.6688068 0.4391670 H 4.4098825 3.5222321 -0.6091205 H 1.9722362 2.8053438 -0.3963660 H -0.1527293 -1.7022269 0.2002243 H 0.9606535 -3.0046040 0.3028696 N -1.2242031 1.0428672 0.4916050 C -2.2040220 0.1989638 0.1394948 N -1.9060140 -1.0547654 -0.2435106 C -2.9084418 -1.8851915 -0.5992935 N -4.2169079 -1.6502337 -0.6282927 C -4.4819036 -0.3976671 -0.2338853 C -3.5616520 0.5734472 0.1583798 N -4.1759166 1.7562758 0.4961983 C -5.4596333 1.4978989 0.3100336 N -5.7008222 0.2244483 -0.1272061 H -2.5970464 -2.8772539 -0.9009149 H -6.2592754 2.1999750 0.4769792 H -6.5949340 -0.1885904 -0.3349675 H -0.2461099 0.7667993 0.3993852 H -1.4852074 1.9635263 0.7951137 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10173 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -13.5 |