09 fluoromethane dimer 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: dipole_dipole, fluorine Structure:
10
C 0.250211388 -0.141261283 2.278305952 F 0.055015573 -0.060688554 0.911538424 H 1.189310250 0.342978795 2.531275149 H 0.282891774 -1.187166859 2.570525524 H -0.571443596 0.358513497 2.783864006 C -0.187861193 0.102763333 -1.686533184 F -0.318717382 0.205945778 -3.059876416 H -1.039054201 -0.439834452 -1.285767388 H 0.729222929 -0.430466941 -1.453653307 H -0.152061062 1.098496692 -1.254456099 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.849 |