03 acetate ... methylamine (0.95)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 0.95) Tags: h-bond anion Structure:
14
C -1.067681101 -0.271098200 0.098425590 C 0.361871421 0.290569279 -0.103737259 O 1.279845864 -0.562993045 -0.089531722 O 0.451018532 1.538347265 -0.258903660 H -1.274226455 -1.017247821 -0.669620680 H -1.122005113 -0.781585539 1.060825043 H -1.819051732 0.515321513 0.058342297 H 2.263305721 2.007376453 -0.561167247 N 3.229948818 2.353565807 -0.603022754 C 4.108478557 1.247578435 -0.228238451 H 5.152348202 1.572167665 -0.248998810 H 3.902658731 0.806415310 0.751930858 H 3.993542569 0.446467874 -0.954350826 H 3.271280037 3.049106752 0.132835839 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.39 |