01 acetate ... methanol (2.00)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 2.0) 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 3.922036152 2.520248355 -0.333182599 O 4.840522148 2.897962677 -0.391266547 C 5.718497666 1.806401415 -0.320892795 H 6.741396973 2.187227356 -0.380800131 H 5.620996630 1.241053920 0.610615162 H 5.575180842 1.091531347 -1.136746126 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -7.04 |