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35 HBr ... methanol 1.00

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 1.0)

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


Structure:

8

Br    0.430759046  -0.000115215  -0.107945607
H    0.017750410  -0.000013811   1.259967353
O   -0.255412248   0.000181682   3.130143486
H   -1.047072883  -0.000041463   3.673011187
C    0.882135070   0.000024453   3.986478486
H    1.755447044   0.000097379   3.342012500
H    0.915157391   0.888914246   4.615698861
H    0.915117168  -0.889047272   4.615442733

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.294