National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIII Vibrations
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XVEntropy data
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XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.A.4. (XIV.F.)

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 C3H7 2025550 Isopropyl radical 0.0 sketch of Isopropyl radical
b C3H7 2143615 n-Propyl radical 14.2 sketch of n-Propyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
36.5 b
PM3 0.0 a
29.8 b
PM6
260.0 b
composite G3
NC
G3B3
NC
G4
NC
CBS-Q
NC
molecular mechanics MM3
-105.9 b

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF  
NC

NC

NC
 
NC
 
NC

NC

NC

NC

NC

NC
 
NC
ROHF        
NC

NC

NC

NC
   
NC

NC
   
NC
density functional LSDA
NC
   
NC

NC
   
NC
           
NC
BLYP  
NC

NC

NC
 
NC

NC

NC
   
NC

NC
   
NC
B1B95                            
NC
B3LYP  
NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC
 
NC
B3PW91    
NC

NC

NC

NC

NC

NC

NC
 
NC

NC
   
NC
mPW1PW91  
NC
   
NC

NC

NC

NC
   
NC

NC
   
NC
PBEPBE                            
NC
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2  
NC

NC

NC
 
NC
   
NC
 
NC

NC

NC
 
NC
MP2=FULL  
NC

NC

NC

NC

NC

NC

NC
   
NC

NC
   
NC
MP4  
NC
   
NC
                   
Configuration interaction CID  
NC
   
NC

NC
                 
CISD  
NC
   
NC
                   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD  
NC
   
NC
 
NC

NC
             
QCISD(T)        
NC
                   
Coupled Cluster CCD  
NC

NC

NC

NC

NC

NC

NC
   
NC
       
CCSD(T)          
NC
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF        
-53405.7 b

-53530.6 b

-53428.8 b

-53558.9 b

NC

NC
density functional B1B95          
-54999.0 b
       
B3LYP        
-55076.5 b

-55146.9 b

-55104.7 b

-55183.7 b

NC

NC
Moller Plesset perturbation MP2        
-54008.3 b

-54449.2 b

-54097.5 b

-54552.0 b

NC

NC

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC

NC

NC

NC

NC

NC
MP2FC// B3LYP/6-31G*
NC

NC

NC

NC

NC

NC
MP2FC// MP2FC/6-31G*  
NC

NC

NC
 
NC
MP4// HF/6-31G*  
NC
     
NC
MP4// B3LYP/6-31G*          
NC
MP4// MP2/6-31G*          
NC
Coupled Cluster CCSD// HF/6-31G*  
NC

NC

NC
 
NC
CCSD(T)// HF/6-31G*  
NC

NC

NC
 
NC
CCSD// B3LYP/6-31G*
NC

NC

NC
   
NC
CCSD(T)// B3LYP/6-31G*  
NC

NC
   
NC
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
   
NC
CCSD// MP2FC/6-31G*    
NC

NC
 
NC
CCSD(T)// MP2FC/6-31G*      
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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.