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

Isomers of C3H7

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHCH3+ 2025550 Isopropyl cation   sketch of Isopropyl cation
b C3H7+ 9000920 cyclopropane, protonated   sketch of cyclopropane, protonated
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
1119.0 b
PM3
1152.4 b
PM6
1093.6 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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
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
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
  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
   
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
 
B3LYPultrafine   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
   
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
   
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
   
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
   
PBEPBEultrafine   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
   
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
   
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  
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
 
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
 
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 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
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
         
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
     
MP4   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    
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
   
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
   
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
    NC                
CISD   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 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
NC
NC
NC
  NC
NC

NC
   
QCISD(T)         NC
NC
    NC
NC
    NC NC
NC
NC
NC
NC   NC
NC

NC
   
QCISD(T)=FULL         NC
NC
  NC
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
NC

NC
   
CCSD         NC
NC
        NC
NC
NC NC
NC
NC
NC
NC
NC
  NC
NC
     
CCSD=FULL         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

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 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 -52773.2 a
-52698.2 b
-52902.8 a
-52841.6 b
-52793.9 a
-52718.1 b
-52929.6 a
-52867.9 b
NC
NC
NC
NC
     
density functional B3LYP -54416.3 a
-54361.5 b
-54490.0 a
-54445.6 b
-54437.2 a
-54379.3 b
-54519.2 a
-54471.7 b
NC
NC
NC
NC
    NC
PBEPBE                 NC
wB97X-D -54452.7 a
-54403.3 b
-54527.4 a
-54491.4 b
-54473.4 a
-54421.3 b
-54555.2 a
-54515.9 b
NC
NC
NC
NC
     
Moller Plesset perturbation MP2 -53361.8 a
-53326.8 b
-53807.7 a
-53786.3 b
-53447.1 a
-53415.0 b
-53907.4 a
-53886.4 b
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.