A...A2H-bonded, 2 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 -1.1366363 -0.0666108 -1.4922977 C -1.9363007 -0.0408578 -0.4194776 N -1.4071800 -0.0593819 0.8158785 C -2.2352343 -0.0402428 1.8802964 N -3.5645999 -0.0046868 1.9074668 C -4.0608616 0.0128417 0.6631804 C -3.3407627 -0.0019209 -0.5302183 N -4.1677258 0.0274614 -1.6288352 C -5.3791670 0.0592559 -1.0991816 N -5.3753601 0.0520242 0.2686301 H -1.7428602 -0.0568025 2.8448773 H -6.2968580 0.0879838 -1.6624329 H -6.1747025 0.0724119 0.8798069 H -0.1211878 -0.0517077 -1.3879919 H -1.5677584 -0.0159058 -2.3974751 N 1.8123343 -0.0245408 -1.2588738 C 2.7152804 -0.0039456 -0.2161678 C 2.5630991 -0.0007999 1.1886196 N 3.6772242 0.0214724 1.9383141 C 4.8749026 0.0394397 1.3318824 N 5.1551234 0.0392981 0.0273056 C 4.0284465 0.0171443 -0.6906539 N 3.9051515 0.0090860 -2.0602851 C 2.5735625 -0.0163877 -2.3426881 N 1.3736145 -0.0168867 1.8043279 H 5.7275827 0.0569289 1.9982511 H 2.2043398 -0.0288835 -3.3545151 H 4.6669159 0.0187011 -2.7180078 H 1.3935693 -0.0168974 2.8088363 H 0.4799202 -0.0417563 1.3125324 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10175 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -13.7 |