Benzene ammonia complexMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, 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 Structure:
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C -0.7392810 0.5158785 -1.2071079 C -1.4261442 0.3965455 0.0000000 C -0.7392810 0.5158785 1.2071079 C 0.6342269 0.7546398 1.2070735 C 1.3210434 0.8737566 0.0000000 C 0.6342269 0.7546398 -1.2070735 H -1.2719495 0.4206316 -2.1432894 H -2.4902205 0.2052381 0.0000000 H -1.2719495 0.4206316 2.1432894 H 1.1668005 0.8474885 2.1436950 H 2.3863585 1.0596312 0.0000000 H 1.1668005 0.8474885 -2.1436950 N 0.1803930 -2.9491231 0.0000000 H 0.7595495 -3.1459477 -0.8060729 H 0.7595495 -3.1459477 0.8060729 H 0.0444167 -1.9449399 0.0000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -2.72 | |
| CCSD(T)/CBS | yes | -2.35 |