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

Isomers of H2O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a H2OO 171363090 water oxide   sketch of water oxide
b H2O2 7722841 Hydrogen peroxide 0.0 sketch of Hydrogen peroxide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 19.6 a
PM3 -37.9 a
PM6 52.8 a
composite G1 120.8 a
0.0 b
G2MP2 120.2 a
0.0 b
G2 117.8 a
0.0 b
G3 119.7 a
0.0 b
G3B3 127.1 a
0.0 b
G3MP2
0.0 b
G4 124.6 a
0.0 b
CBS-Q 119.5 a
0.0 b

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

0.0 b

0.0 b
             
0.0 b
   
0.0 b
 
density functional LSDA
0.0 b
   
0.0 b
             
0.0 b
       
BLYP
0.0 b

0.0 b

0.0 b

0.0 b
             
0.0 b
   
0.0 b

0.0 b
B1B95
0.0 b

0.0 b

0.0 b

0.0 b
             
0.0 b
   
0.0 b

0.0 b
B3LYP
0.0 b

0.0 b

0.0 b

0.0 b
             
0.0 b
   
0.0 b

0.0 b
B3LYPultrafine  
0.0 b
                       
0.0 b

0.0 b
B3PW91
0.0 b

0.0 b

0.0 b

0.0 b
             
0.0 b
   
0.0 b

0.0 b
mPW1PW91
0.0 b

0.0 b

0.0 b

0.0 b
             
0.0 b
   
0.0 b

0.0 b
M06-2X  
0.0 b

0.0 b
                     
0.0 b

0.0 b
PBEPBE
0.0 b

0.0 b
 
0.0 b
             
0.0 b
   
0.0 b

0.0 b
PBEPBEultrafine  
0.0 b
                       
0.0 b

0.0 b
PBE1PBE
0.0 b
   
0.0 b
                   
0.0 b

0.0 b
HSEh1PBE
0.0 b
   
0.0 b
                   
0.0 b

0.0 b
TPSSh
0.0 b
   
0.0 b
                   
0.0 b

0.0 b
wB97X-D
0.0 b

0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
B97D3
0.0 b

0.0 b

0.0 b

0.0 b
                   
0.0 b
 
STO-3G 3-21G 3-21G* 6-31G 6-311G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2
0.0 b

0.0 b

0.0 b

0.0 b
             
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
MP2=FULL
0.0 b

0.0 b

0.0 b

0.0 b
               
0.0 b

0.0 b

0.0 b

0.0 b
MP3                            
0.0 b

0.0 b
MP3=FULL  
0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
MP4  
0.0 b

0.0 b

0.0 b

0.0 b
                 
0.0 b

0.0 b
MP4=FULL  
0.0 b
                       
0.0 b

0.0 b
B2PLYP
0.0 b

0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
B2PLYP=FULL
0.0 b

0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
Configuration interaction CID  
0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
CISD  
0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
STO-3G 3-21G 3-21G* 6-31G 6-311G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD  
0.0 b

0.0 b

0.0 b
             
0.0 b
   
0.0 b

0.0 b
QCISD(T)                            
0.0 b

0.0 b
QCISD(T)=FULL                            
0.0 b

0.0 b
QCISD(TQ)=FULL                
0.0 b
             
Coupled Cluster CCD  
0.0 b

0.0 b

0.0 b
                   
0.0 b

0.0 b
CCSD                            
0.0 b

0.0 b
CCSD=FULL                            
0.0 b

0.0 b
CCSD(T)                      
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
CCSD(T)=FULL                      
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
STO-3G 3-21G 3-21G* 6-31G 6-311G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ 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
density functional B1B95
0.0 b

0.0 b
             
Moller Plesset perturbation MP2
0.0 b
 
0.0 b
 
0.0 b

0.0 b
     

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*          
0.0 b
MP2FC// B3LYP/6-31G*          
0.0 b
MP2FC// MP2FC/6-31G*
0.0 b

0.0 b

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

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
CCSD(T)// HF/6-31G*          
0.0 b
CCSD// B3LYP/6-31G*
0.0 b

0.0 b

0.0 b

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

0.0 b

0.0 b

0.0 b
 
0.0 b
CCSD(T)// MP2FC/6-31G*  
0.0 b

0.0 b

0.0 b
 
0.0 b
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.