09 fluoromethane dimerFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) 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 -0.222998033 0.125060181 -2.031995678 F -0.353854222 0.228242626 -3.405338910 H -1.074191041 -0.417537604 -1.631229882 H 0.694086089 -0.408170093 -1.799115801 H -0.187197902 1.120793540 -1.599918593 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.648 | |
SCS-MI-CCSD/CBS | yes | -1.662 | |
SCS-CCSD/CBS | yes | -1.622 | |
CCSD/CBS | yes | -1.538 | |
MP2.5/CBS | yes | -1.561 | |
MP3/CBS | yes | -1.57 | |
SCS-MI-MP2/CBS | yes | -1.539 | |
SCS-MP2/CBS | yes | -1.362 | |
MP2/CBS | yes | -1.552 | |
MP2/TZ | yes | -1.179 | |
MP2/aDZ | yes | -1.315 | |
BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.166 | |
PM6-D3H4X/N/A | no | -0.54 |