2-aminoA...TH-bonded, 3 h-bondFrom 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 -0.9044942 0.3053428 -1.9849463 C -1.5722006 0.1028596 -0.8342896 N -0.8984868 -0.0828082 0.3086249 C -1.5939985 -0.2540305 1.4676013 N -2.9198181 -0.2548010 1.6283568 C -3.5512123 -0.0734507 0.4647187 C -2.9785368 0.1103594 -0.7891549 N -3.9279869 0.2613244 -1.7761223 C -5.0691734 0.1716827 -1.1179520 N -4.9024796 -0.0280544 0.2301645 N -0.8371284 -0.4982415 2.5786136 H -6.0473812 0.2435326 -1.5626408 H -5.6242357 -0.1304918 0.9234162 H 0.0816120 0.0641263 -2.0404453 H -1.4560458 0.2977892 -2.8251132 H -1.3448761 -0.4008730 3.4406879 H 0.1151602 -0.1525559 2.5800463 O 1.9075808 -0.3384204 -1.9978152 C 2.5680509 -0.1510537 -0.9753123 N 1.9481026 0.0211081 0.2519027 C 2.5671978 0.2530499 1.4535237 N 3.9422564 0.3000243 1.3759119 C 4.6421414 0.1305464 0.2085191 C 4.0227571 -0.0934717 -0.9708747 O 1.9735147 0.4072231 2.5136021 C 4.7417280 -0.2795724 -2.2650127 H 4.4155554 0.4660468 2.2485693 H 0.8994704 -0.0257608 0.2762592 H 5.7177824 0.1899609 0.2946839 H 4.4976921 -1.2470914 -2.7006324 H 4.4340213 0.4777637 -2.9842064 H 5.8186182 -0.2165735 -2.1235955 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10159 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -19.5 |