01 acetate ... methanol (1.50)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 1.5) 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 3.122794152 2.245777360 -0.289796972 O 4.041280148 2.623491682 -0.347880920 C 4.919255666 1.531930420 -0.277507168 H 5.942154973 1.912756361 -0.337414504 H 4.821754630 0.966582925 0.654000789 H 4.775938842 0.817060352 -1.093360499 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -12.35 |