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08 trichloromethane ... methane 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: induction, iodine


Structure:

10

C   -0.000028509  -0.000461929   2.158149022
Cl   -1.454063734   0.838777303   1.616235012
Cl    1.454144531   0.838659727   1.616208515
Cl   -0.000087400  -1.679795034   1.617802938
H    0.000005696   0.000267325   3.239305949
C   -0.000023477   0.000512590  -2.050951410
H    0.000024211  -0.001356421  -3.136707464
H   -0.885500659  -0.510221415  -1.685819889
H    0.885622961  -0.510071132  -1.685783461
H   -0.000093620   1.023688986  -1.688439211

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.117