04 methylammonium ... formaldehyde (1.05)From Dataset: Ionic hydrogen bonds – dissociation curvesDataset reference: Řezáč, J., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct200751e Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05) Tags: h-bond cation Structure:
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C 0.687364580 -0.177705402 0.322869765 N -0.735021639 0.201185335 0.055690011 H -1.380118913 -0.452570111 0.496181898 H -0.945342769 1.128728697 0.420157622 H -0.914689681 0.199140171 -0.968987117 H 0.856655158 -1.164072485 -0.091484742 H 1.326952365 0.545866029 -0.167734951 H 0.859676716 -0.176826300 1.392473464 O -0.677073100 -0.017125772 -2.756311708 C -1.140229520 0.098275408 -3.878821610 H -0.559591019 -0.203202969 -4.754989571 H -2.142997030 0.503996519 -4.047580783 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.9 |