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XVII.C.1.

Calculated Ionization Energy for H2O2 (Hydrogen peroxide)

Experimental Ionization Energy is 10.58 ± 0.04 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 10.650
CBS-Q 10.723

Ionization Energies in eV
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 7.457 10.046 10.046 10.291 9.624 9.607 9.741 9.632 9.646 9.504 9.700 9.571 9.592 9.602 9.675 9.635 9.617
density functional LSDA 7.276 10.172 10.172 10.833 10.464 10.476 10.862 10.661 10.693 10.438   10.410 10.755   10.855    
SVWN   10.172     10.464   10.862                    
BLYP 6.920 9.551 9.551 10.236 9.881 9.890 10.327 10.060 10.084 9.826   9.811 10.165        
B1B95 7.400 10.115 10.115 10.656 10.076 10.447 10.469 10.290 10.315 10.121   10.124 10.235   10.336    
B3LYP 7.430 10.058 10.058 10.644 10.213 10.215 10.561 10.351 10.374 10.147 10.531 10.147 10.422 10.487 10.535 10.549 10.538
B3LYPultrafine         10.213               10.423     10.549  
B3PW91 7.409 10.103 10.103 10.629 10.177 10.177 10.460 10.295 10.319 10.113   10.130 10.335        
mPW1PW91 7.443 10.109 10.140 10.637 10.138 10.136 10.415 10.242 10.290 10.095   10.090 10.277   10.415    
M06-2X         10.326                        
PBEPBE 6.901 9.648 9.648 10.276 9.888 9.894 10.278 10.038 10.065 9.838   9.839 10.128   10.268 10.282  
PBEPBEultrafine         9.888                        
TPSSh             10.322                    
Moller Plesset perturbation MP2 6.356 9.486 9.486 10.816 10.092 10.222 10.588 10.278 10.822 10.413 11.373 12.126 10.822   14.373 11.021  
MP2=FULL   9.479 9.479 10.833 10.109 10.254 10.629 10.216 10.615     13.296 10.585   15.004    
MP3         10.140                        
MP3=FULL         10.136   10.445                    
MP4   9.515     9.720               11.189        
Configuration interaction CID         10.031     10.021                  
CISD   9.777     9.997                        
Quadratic configuration interaction QCISD   9.721 9.721 10.395 10.020 10.086 10.373 10.059 10.167     10.013 10.402        
QCISD(T)         10.241                        
Coupled Cluster CCD   9.793 9.793 10.453 10.158     10.120       10.089          
CCSD         10.056                        
CCSD(T)         10.305             10.011 10.412   10.497 10.590  
CCSD(T)=FULL         10.229             10.010 10.405        

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.197 9.659 10.191 9.669 10.203 10.203
density functional B3LYP 10.706 10.356 10.721 10.392 10.672 10.665
Moller Plesset perturbation MP2 10.229 10.171 10.279 10.232 10.219 10.220
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.