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

Isomers of C3H2Cl2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2ClCCCl 927753 1,3-dichloropropyne   sketch of 1,3-dichloropropyne
b CHCl2CCH 25523142 3,3-dichloropropyne   sketch of 3,3-dichloropropyne
c CHClCCHCl 83682320 1,3-dichloroallene   sketch of 1,3-dichloroallene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
NC
G3 NC
NC
NC
G3B3 NC
NC
G4 NC
NC
NC
CBS-Q NC
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 aug-cc-pVQZ
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
NC
NC
NC
NC
density functional 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
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
  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
NC
NC
NC
NC
NC
NC
B3LYPultrafine   NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
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
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
NC
  NC
NC
NC
NC
 
M06-2X 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
 
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
NC
  NC
NC
NC
NC
 
PBEPBEultrafine   NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
 
PBE1PBE 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
 
HSEh1PBE 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
 
TPSSh 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
NC
NC
NC
NC
wB97X-D 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
NC
NC
NC
NC
B97D3 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
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 aug-cc-pVQZ
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
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
NC
NC

NC
NC
NC
NC
NC
NC
NC
MP3         NC
NC
  NC
NC
      NC
NC
NC
NC
NC
NC
NC
NC
       
MP3=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
  NC
NC
NC  
MP4   NC
NC
    NC
NC
      NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
 
MP4=FULL   NC
NC
    NC
NC
      NC
NC
  NC
NC
  NC
NC
NC
NC
  NC
NC
   
B2PLYP 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
 
B2PLYP=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
NC
NC
  NC
NC
NC
NC
 
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
    NC
NC
  NC
NC

NC
       
CISD   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 aug-cc-pVQZ
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
NC
NC   NC
NC

NC
 
QCISD(T)         NC
NC
    NC
NC
      NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
 
QCISD(T)=FULL         NC
NC
  NC       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
NC
NC   NC
NC
   
CCSD         NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
   
CCSD=FULL         NC
NC
        NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
   
CCSD(T)         NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC NC
NC
NC   NC
NC
NC  
CCSD(T)=FULL         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 aug-cc-pVQZ

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 BLYP                 NC
NC
B1B95                 NC
NC
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
B3LYPultrafine                 NC
NC
B3PW91                 NC
NC
mPW1PW91                 NC
NC
M06-2X                 NC
NC
PBEPBE                 NC
NC
PBEPBEultrafine                 NC
NC
PBE1PBE                 NC
NC
HSEh1PBE                 NC
NC
TPSSh                 NC
NC
wB97X-D NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
B97D3                 NC
NC
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
MP2=FULL                 NC
NC
MP3                
NC
MP3=FULL                 NC
NC
MP4                 NC
MP4=FULL                 NC
B2PLYP                 NC
NC
B2PLYP=FULL                 NC
NC
Configuration interaction CID                 NC
CISD                 NC
NC
Quadratic configuration interaction QCISD                 NC
NC
QCISD(T)                 NC
Coupled Cluster CCD                 NC
NC
CCSD                 NC
NC
CCSD=FULL                 NC
NC
CCSD(T)=FULL                 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.