Home Features All Datasets Advanced search How to cite FAQ Contact

34 HCl ... methanol 1.10

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1)

Tags: H-bond(X-O), iodine


Structure:

8

Cl    0.377733920  -0.000000483   0.006430557
H    0.049409273  -0.000001882   1.255616511
O   -0.249433941   0.000008010   3.265915883
H   -1.061647388  -0.000004458   3.777133867
C    0.855346915   0.000002019   4.164667092
H    1.751978063   0.000000501   3.553501964
H    0.863706455   0.888982344   4.794306424
H    0.863702111  -0.888980650   4.794303157

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.906