01 acetate ... methanol (1.25)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 1.25) Tags: h-bond anion Structure:
13
C -1.006215463 -0.203566404 0.039323585 C 0.487100228 0.185923820 -0.030061282 O 1.301564189 -0.757785383 0.052857808 O 0.724973696 1.422331940 -0.159634962 H -1.223648142 -0.940991754 -0.733559633 H -1.208099576 -0.678638500 0.999935449 H -1.654410613 0.661570766 -0.082684221 H 2.723173151 2.108541863 -0.268104158 O 3.641659147 2.486256185 -0.326188106 C 4.519634665 1.394694923 -0.255814354 H 5.542533972 1.775520864 -0.315721690 H 4.422133629 0.829347428 0.675693603 H 4.376317841 0.679824855 -1.071667685 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.52 |