01 acetate ... methanol (1.10)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 1.1) 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 2.483400551 2.026200565 -0.255088470 O 3.401886547 2.403914887 -0.313172418 C 4.279862065 1.312353625 -0.242798666 H 5.302761372 1.693179566 -0.302706002 H 4.182361029 0.747006130 0.688709291 H 4.136545241 0.597483557 -1.058651997 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.94 |