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IV.A.5. Compare Barriers to Internal Rotation for CH3CF3 (Ethane, 1,1,1-trifluoro-)

Experimental barrier to internal rotation is 13.6 kJ/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -11.2
PM3 -8.8

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 1.9 1.0 1.0 0.6
density functional B3LYP 3.3 0.9 -1.3 -1.8
wB97X-D   0.9   -1.3
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 3.7 3.1 1.6 0.2
Coupled Cluster CCSD   2.3   -0.1
3-21G 6-31G* 6-31+G** cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.

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