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IV.A.5. Compare Barriers to Internal Rotation for HCOOH (Formic acid)

Experimental barrier to internal rotation is 69.5+- 1.2 kJ/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -19.9
PM3 -32.9
molecular mechanics DREIDING -65.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF -19.2 -13.3 -15.8 -17.8  
density functional B3LYP -10.8 -9.2 -13.3 -14.6  
wB97X-D         -15.6
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -13.7 -8.2 -12.3 -14.0  
B2PLYP         -15.4
Coupled Cluster CCSD   -11.7      
3-21G 6-31G* 6-31+G** cc-pVTZ aug-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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