09 fluoromethane dimer 1.50From 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 1.5) 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 -0.388243394 0.229920230 -3.656674352 F -0.519099583 0.333102675 -5.030017584 H -1.239436402 -0.312677555 -3.255908556 H 0.528840728 -0.303310044 -3.423794475 H -0.352443263 1.225653589 -3.224597267 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.55 |