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37 HF ... methylamine 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), chlorine


Structure:

9

F   -0.071729041  -0.108855435   0.260652232
H   -0.003218488  -0.010570213   1.202783243
N    0.047730014   0.043055667   2.743934153
H    1.002544482   0.075656709   3.076414595
C   -0.628097987  -1.150743820   3.268269963
H   -1.650965279  -1.164647332   2.902756003
H   -0.129088015  -2.035146052   2.882449501
H   -0.646098050  -1.207607172   4.357093959
H   -0.401370568   0.878651665   3.095077301

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -13.501