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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C6H13N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H13N 108918 cyclohexanamine   sketch of cyclohexanamine
b C6H13N 109057 2-Methylpiperidine   sketch of 2-Methylpiperidine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 373.6 a
374.8 b
composite G1 NC
G2MP2 NC
G2 NC
G3 NC
NC
G3B3 NC
NC
CBS-Q NC
NC

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF NC NC NC NC   NC NC NC NC NC  
NC
NC NC NC NC NC NC
NC
ROHF NC NC NC NC NC NC NC NC NC NC     NC NC   NC NC  
density functional BLYP NC NC NC NC NC NC NC NC NC NC     NC NC        
B1B95 NC NC NC NC NC NC     NC NC         NC NC NC  
B3LYP NC NC NC NC NC NC NC NC NC NC  
NC
NC NC NC NC NC  
B3LYPultrafine         NC                          
B3PW91 NC NC NC NC NC NC NC NC NC NC     NC NC        
mPW1PW91 NC NC NC NC NC NC NC NC NC NC     NC NC        
M06-2X     NC
NC
                             
PBEPBE NC NC NC NC NC NC NC NC NC NC     NC NC NC      
TPSSh                   NC
NC
               
wB97X-D     NC
NC
  NC
NC
  NC
NC
  NC
NC
    NC
NC
NC
NC
NC
NC
    NC
NC
 
B97D3   NC
NC
    NC
NC
  NC
NC
  NC
NC
  NC
NC
NC
NC
  NC
NC
    NC
NC
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
NC
NC
         
MP2=FULL NC NC NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC NC     NC
NC
      NC
NC
 
MP3         NC
NC
                         
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
                   
CISD   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
                   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD       NC NC                          
Coupled Cluster CCD         NC NC             NC          
CCSD         NC                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF NC NC NC NC NC NC     NC
NC
density functional B3LYP NC NC             NC
NC
PBEPBE                 NC
NC
Moller Plesset perturbation MP2
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.