Home Features All Datasets Advanced search How to cite FAQ Contact

01 acetate ... methanol (2.00)

From Dataset: Ionic hydrogen bonds – dissociation curves

Dataset 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..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -7.04