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13 chloromethane ... fmdh 0.85

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 0.85)

Tags: X-bond, chlorine


Structure:

9

C    0.179810349  -0.077197552  -0.118024640
Cl    1.722679479   0.399031247   0.628076100
H    0.130360699  -1.159076002  -0.155096513
H   -0.630477191   0.314338739   0.485507040
H    0.134959164   0.335748179  -1.118887999
O    4.457781948   0.810669549   1.284657376
C    4.754736621   0.172127826   0.299597928
H    5.804472858  -0.011683152   0.022804665
H    3.990362156  -0.254859577  -0.365742508

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 0.171