09 guanidinium ... methylamine (1.00)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 1.0) Tags: h-bond cation Structure:
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C -0.022632781 0.158889311 -0.003491152 N -1.034258337 -0.697533791 0.152948303 N -0.072073363 1.381821873 0.487979803 N 1.062328053 -0.233142965 -0.675554069 H -0.920522620 1.713004355 0.912119915 H 1.204431006 -1.196369662 -0.918176231 H 1.826844953 0.406007458 -0.798617863 H -1.049138495 -1.576370701 -0.331757120 H 0.758041219 2.014066447 0.417577832 H -1.851470832 -0.438033553 0.674514141 N 2.136801513 3.149948876 0.362090548 C 1.629375355 4.251371630 1.207893294 H 2.372571515 3.530476168 -0.548121952 H 2.329470033 5.077982821 1.310170076 H 0.708278821 4.636038784 0.777439086 H 1.407495363 3.866068655 2.199747335 H 3.019205595 2.833474292 0.749409056 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -20.2 |