09 fluoromethane dimer 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: 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 -0.312494045 0.181851828 -2.911913043 F -0.443350234 0.285034273 -4.285256275 H -1.163687053 -0.360745957 -2.511147247 H 0.604590077 -0.351378446 -2.679033166 H -0.276693914 1.177585187 -2.479835958 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.93 |