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

Isomers of C2H2F4

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CHF2CHF2 359353 1,1,2,2-tetrafluoroethane   sketch of 1,1,2,2-tetrafluoroethane
b CF3CH2F 811972 1,1,1,2-tetrafluoroethane   sketch of 1,1,1,2-tetrafluoroethane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 -844.8 a
-885.4 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
NC
G3MP2
NC
G4 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 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
NC
  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
NC
NC
    NC
NC
NC
NC
NC
NC
NC  
BLYP NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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
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
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
B3LYPultrafine         NC               NC NC NC NC
NC
 
B3PW91 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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
NC
NC
NC
NC
NC
NC
  NC NC
NC
NC
NC
NC NC  
M06-2X   NC NC
NC
NC NC
NC
NC NC NC NC NC   NC NC NC NC NC  
PBEPBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC NC
NC
NC
NC
NC NC  
PBEPBEultrafine         NC
NC
              NC NC NC NC  
PBE1PBE NC NC NC NC NC
NC
NC NC NC NC NC   NC NC NC NC NC  
HSEh1PBE NC NC
NC
NC NC NC
NC
NC
NC
NC NC NC   NC NC NC
NC
NC NC  
TPSSh        
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
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
NC
  NC NC
NC
NC
NC
NC    
MP3         NC
NC
                       
MP3=FULL        
NC
 
NC
                   
MP4   NC
NC
    NC
NC
      NC
NC
      NC NC NC NC  
MP4=FULL   NC     NC       NC       NC NC NC    
B2PLYP        
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 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
NC
NC
NC NC   NC NC
NC
NC NC NC  
QCISD(T)         NC
NC
            NC NC   NC    
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC NC   NC NC
NC
NC NC NC  
CCSD         NC
NC
            NC NC NC      
CCSD=FULL         NC             NC NC NC NC    
CCSD(T)         NC
NC
            NC NC NC      
CCSD(T)=FULL         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

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
NC
NC
NC
NC
    NC
NC
density functional B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
PBEPBE                 NC
NC
Moller Plesset perturbation MP2 NC
NC
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.