01 acetate ... methanol (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 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 2.323552151 1.971306366 -0.246411344 O 3.242038147 2.349020688 -0.304495292 C 4.120013665 1.257459426 -0.234121540 H 5.142912972 1.638285367 -0.294028876 H 4.022512629 0.692111931 0.697386417 H 3.976696841 0.542589358 -1.049974871 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -19.75 |