Phenol dimerMP2/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 Structure:
26
C -2.0071056 0.7638459 -0.1083509 O -1.3885044 1.9298523 -0.4431206 H -0.5238121 1.9646519 -0.0064609 C -1.4630807 -0.1519120 0.7949930 C -2.1475789 -1.3295094 1.0883677 C -3.3743208 -1.6031427 0.4895864 C -3.9143727 -0.6838545 -0.4091028 C -3.2370496 0.4929609 -0.7096126 H -0.5106510 0.0566569 1.2642563 H -1.7151135 -2.0321452 1.7878417 H -3.9024664 -2.5173865 0.7197947 H -4.8670730 -0.8822939 -0.8811319 H -3.6431662 1.2134345 -1.4057590 O 1.3531168 1.9382724 0.4723133 C 2.0369747 0.7865043 0.1495491 H 1.7842846 2.3487495 1.2297110 C 1.5904026 0.0696860 -0.9574153 C 2.2417367 -1.1069765 -1.3128110 C 3.3315674 -1.5665603 -0.5748636 C 3.7696838 -0.8396901 0.5286439 C 3.1224836 0.3383498 0.8960491 H 0.7445512 0.4367983 -1.5218583 H 1.8921463 -1.6649726 -2.1701843 H 3.8330227 -2.4811537 -0.8566666 H 4.6137632 -1.1850101 1.1092635 H 3.4598854 0.9030376 1.7569489 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -7.76 | |
| CCSD(T)/CBS | yes | -7.05 |