2-pyridoxine 2-aminopyridine complexMP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22 – 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 Tags: Complex,S22, S26,2 h-bond,double h-bond,nucleic base model Structure:
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118 2-pyridoxine_2-aminopyridine c1 -16.71 O -1.3976213 -1.8858368 -0.3673061 N -1.4642550 0.3641828 0.0192301 C -4.1857398 0.3696669 0.0360960 C -3.4832598 1.5783111 0.2500752 C -2.1179502 1.5307048 0.2338383 C -2.0773833 -0.8637492 -0.1899414 C -3.5156032 -0.8051950 -0.1757585 H -5.2678045 0.3707428 0.0411419 H -3.9920334 2.5127560 0.4214414 H -1.4929196 2.3984096 0.3885018 H -4.0401226 -1.7348452 -0.3379269 H -0.4265266 0.3612127 0.0073538 N 1.4327616 0.3639703 -0.0159508 C 2.1154200 -0.7803450 0.1681099 C 3.5237586 -0.8016096 0.1545027 C 4.2185897 0.3735783 -0.0525929 C 3.5099708 1.5615014 -0.2449763 C 2.1280138 1.4953324 -0.2175374 H 4.0459206 -1.7361356 0.3076883 H 5.2999426 0.3666009 -0.0663349 H 4.0110923 2.5024313 -0.4130052 H 1.5339878 2.3893837 -0.3670565 N 1.3883123 -1.9083038 0.4198149 H 1.8694714 -2.7812773 0.2940385 H 0.4089067 -1.9079942 0.1300860 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -17.37 | |
| CCSD(T)/CBS | yes | -16.71 |