09 fluoromethane dimer 0.95From 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 0.95) 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 -0.219678247 0.122953539 -1.999355822 F -0.350534436 0.226135984 -3.372699054 H -1.070871255 -0.419644246 -1.598590026 H 0.697405875 -0.410276735 -1.766475945 H -0.183878116 1.118686898 -1.567278737 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.628 |