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

Isomers of C5H7

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H7 10577658 cyclopentenyl radical   sketch of cyclopentenyl radical
b C5H7 14362084 1,3-pentadienyl radical   sketch of 1,3-pentadienyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 93.1 a
167.3 b
composite G1 NC
G2MP2 NC
G2 NC
G3 NC
G3B3 NC
NC
G4 NC
NC
CBS-Q 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 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 NC
NC
ROHF   NC NC NC NC NC NC NC NC       NC NC NC NC  
density functional LSDA NC NC NC NC NC NC NC NC NC NC     NC NC NC NC  
BLYP NC NC NC NC NC
NC
NC NC NC NC NC     NC NC      
B1B95 NC NC NC 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 NC
NC
 
B3LYPultrafine         NC                     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 NC NC  
M06-2X     NC
NC
  NC
NC
                       
PBEPBE NC NC NC NC NC NC NC NC NC NC     NC NC NC NC  
PBE1PBE         NC
NC
                       
HSEh1PBE   NC
NC
    NC
NC
  NC
NC
            NC
NC
     
TPSSh         NC
NC
  NC
NC
    NC
NC
      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 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    
MP2=FULL NC NC NC NC NC NC   NC NC NC     NC NC NC NC  
MP3         NC                        
MP3=FULL         NC
NC
  NC
NC
                   
MP4   NC     NC       NC                
B2PLYP         NC
NC
                NC
NC
     
Configuration interaction CID   NC NC NC NC     NC                  
CISD   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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   NC NC NC NC NC NC NC NC NC     NC NC NC    
QCISD(T)         NC               NC        
Coupled Cluster CCD   NC NC NC NC NC NC NC NC NC     NC   NC    
CCSD         NC               NC        
CCSD(T)         NC               NC        
CCSD(T)=FULL         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 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 -82133.3 a -82337.6 a -82168.1 a -82381.4 a NC NC     NC
NC
density functional B3LYP -84663.4 a -84783.7 a -84703.1 a -84836.1 a NC NC     NC
NC
PBEPBE                 NC
NC
Moller Plesset perturbation MP2 -83073.1 a   -83220.3 a   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.