Adenine thymine Watson-Crick complexMP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in cc-pVDZ 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 Structure:
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N 0.9350155 -0.0279801 -0.3788916 C 1.6739638 -0.0357766 0.7424316 C 3.0747955 -0.0094480 0.5994562 C 3.5646109 0.0195446 -0.7059872 N 2.8531510 0.0258031 -1.8409596 C 1.5490760 0.0012569 -1.5808009 N 4.0885824 -0.0054429 1.5289786 C 5.1829921 0.0253971 0.7872176 N 4.9294871 0.0412404 -0.5567274 N 1.0716177 -0.0765366 1.9391390 H 0.8794435 0.0050260 -2.4315709 H 6.1882591 0.0375542 1.1738824 H 5.6035368 0.0648755 -1.3036811 H 0.0586915 -0.0423765 2.0039181 H 1.6443796 -0.0347395 2.7619159 N -3.9211729 -0.0009646 -1.5163659 C -4.6136833 0.0169051 -0.3336520 C -3.9917387 0.0219348 0.8663338 C -2.5361367 0.0074651 0.8766724 N -1.9256484 -0.0110593 -0.3638948 C -2.5395897 -0.0149474 -1.5962357 C -4.7106131 0.0413373 2.1738637 O -1.8674730 0.0112093 1.9120833 O -1.9416783 -0.0291878 -2.6573783 H -4.4017172 -0.0036078 -2.4004924 H -0.8838255 -0.0216168 -0.3784269 H -5.6909220 0.0269347 -0.4227183 H -4.4439282 -0.8302573 2.7695655 H -4.4267056 0.9186178 2.7530256 H -5.7883971 0.0505530 2.0247280 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -16.54 | |
| CCSD(T)/CBS | yes | -16.37 |