methanol-formaldehyde complexMP2/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 1.4073776162 1.0401758064 2.0396751091 O 0.9349167370 0.2900025037 0.9338944612 H 2.1022348002 0.4092302046 2.5857336738 H 0.6031517696 1.3305232490 2.7201012084 H 1.9382206717 1.9424443037 1.7274684180 H 0.2386426835 0.8096239461 0.5150020113 C -2.0809868810 -0.1309834084 0.2601720974 O -1.6206107677 0.9480216819 -0.1003790153 H -3.1316901290 -0.3840062180 0.0820343467 H -1.4275985002 -0.8637260692 0.7543476894 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.31 | |
| DFT-D tpss/TZVP | no | -5.44 | |
| MP2/cc-pVDZ | yes | -3.17 | |
| MP2/cc-pVTZ | yes | -4.51 | |
| MP2/aug-cc-pVDZ | yes | -4.62 | |
| MP2/aug-cc-pVTZ | yes | -5.11 |