01 acetate ... methanol (1.05)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 1.05) 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 2.403476351 1.998753465 -0.250749907 O 3.321962347 2.376467787 -0.308833855 C 4.199937865 1.284906525 -0.238460103 H 5.222837172 1.665732466 -0.298367439 H 4.102436829 0.719559030 0.693047854 H 4.056621041 0.570036457 -1.054313434 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.49 |