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33 HF ... 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

F    0.324738231  -0.000096172   0.367513243
H    0.106356599  -0.000015606   1.274535595
O   -0.172804018   0.000148837   2.977023926
H   -1.016537578  -0.000036604   3.432992751
C    0.876426903   0.000022101   3.940751135
H    1.807816896   0.000063118   3.385025861
H    0.843957277   0.889172090   4.568576086
H    0.843926687  -0.889257764   4.568390406

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -9.498