methanol dimerMP2/CBS from aug-cc-pVDZ to aug-cc-pVTZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZFrom Dataset: S26 - extra complexes Dataset reference: Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007) Optimization level: MP2/cc-pVTZ Tags: 1 h-bond, OH-O, S26 Structure:
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C -2.114335 -0.445120 0.221169 O -1.298032 0.687432 -0.091609 H -1.514720 -1.087407 0.858397 H -2.389026 -0.999598 -0.675819 H -3.014036 -0.146131 0.758353 H -1.779011 1.249219 -0.706289 C 2.245711 0.159561 0.329180 O 1.285289 -0.472004 -0.501635 H 3.156806 -0.431037 0.275178 H 1.921474 0.200114 1.371809 H 2.472512 1.174527 -0.005695 H 0.459691 0.030236 -0.432082 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.7 | |
| DFT-D tpss/TZVP | no | -7.02 | |
| MP2/cc-pVDZ | yes | -4.49 | |
| MP2/cc-pVTZ | yes | -5.21 | |
| MP2/aug-cc-pVDZ | yes | -5.23 | |
| MP2/aug-cc-pVTZ | yes | -5.63 |