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Transition State Energies for HCN = CNH


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Energies in kJ/mol relative to reactant
Methods with predefined basis sets

Energies in kJ/mol relative to reactant
Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 291.8 220.5 411.3      
density functional B3LYP 289.6 229.5 214.0 213.2 216.5 206.5
mPW1PW91 284.5 233.0 222.4 213.1 208.3  
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 328.5 261.7 245.6 246.9 237.6 237.2
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
Quadratic configuration interaction QCISD 302.3 234.5 227.2      
Coupled Cluster CCD   243.4        
CCSD 294.3 218.2 204.1 200.1    
CCSD(T) 290.5 217.0 201.9 198.3 199.8  
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary Predefined means the basis set used is determined by the method.