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09 fluoromethane dimer

From Dataset: X40: Noncovalent interactions of halogenated molecules

Dataset 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

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Energies:

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