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09 fluoromethane dimer 2.00

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset 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 2.0)

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   -0.537785093   0.324815177  -5.126955922
F   -0.668641282   0.427997622  -6.500299154
H   -1.388978101  -0.217782608  -4.726190126
H    0.379299029  -0.208415097  -4.894076045
H   -0.501984962   1.320548536  -4.694878837

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.256