34 HCl ... methanol 0.90From 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 0.9) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.195101485 0.000006211 2.900424891 H -1.007314932 -0.000006257 3.411642875 C 0.909679371 0.000000220 3.799176100 H 1.806310519 -0.000001298 3.188010972 H 0.918038911 0.888980545 4.428815432 H 0.918034567 -0.888982449 4.428812165 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.63 |