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33 HF ... methanol 0.90

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 0.9)

Tags: H-bond(X-O), fluorine


Structure:

8

F    0.324738231  -0.000096172   0.367513243
H    0.106356599  -0.000015606   1.274535595
O   -0.144904137   0.000132402   2.806873775
H   -0.988637697  -0.000053039   3.262842600
C    0.904326784   0.000005666   3.770600984
H    1.835716777   0.000046683   3.214875710
H    0.871857158   0.889155655   4.398425935
H    0.871826568  -0.889274199   4.398240255

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -8.922