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01 acetate ... methanol (1.00)

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 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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -19.75