Home Features All Datasets Advanced search How to cite FAQ Contact

34 HCl ... methanol 0.85

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 0.85)

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


Structure:

8

Cl    0.377733920  -0.000000483   0.006430557
H    0.049409273  -0.000001882   1.255616511
O   -0.181518371   0.000005762   2.809052143
H   -0.993731818  -0.000006706   3.320270127
C    0.923262485  -0.000000229   3.707803352
H    1.819893633  -0.000001747   3.096638224
H    0.931622025   0.888980096   4.337442684
H    0.931617681  -0.888982898   4.337439417

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.598