40 methanol ... chloromethane 1.25From 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 1.25) Tags: H-bond(O-XC), chlorine Structure:
11
H 1.101371146 -0.000117739 -0.587770996 O 0.397090227 -0.000027546 0.067866526 C 1.005829292 0.000013334 1.347930653 H 0.205003605 -0.000000430 2.081297025 H 1.620180682 -0.886685805 1.514496095 H 1.620127834 0.886756142 1.514470494 Cl 1.653431126 0.000031887 -3.679624342 C -0.131667758 0.000043889 -3.690707277 H -0.461467958 0.000050297 -4.722336296 H -0.473691851 -0.887023891 -3.172765271 H -0.473682056 0.887109508 -3.172755731 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.379 |