34 HCl ... methanol 0.85From Dataset: X40x10: Dissociation curves for the X40 data setDataset 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.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.598 |