return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for H2O2 (Hydrogen peroxide)

20 09 09 14 00
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
composite G2 10.785
G3 10.763
G3B3 10.686
G4 10.650
CBS-Q 10.780

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) 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 7.457 10.046 10.046 10.291 9.624 9.607 9.741 9.632 9.646 9.505   9.700 9.571 9.592 9.602 9.675 9.635 9.617 9.629
density functional LSDA 7.276     10.832 10.464 10.476 10.862 10.661 10.693 10.438   11.257 10.410 10.755   10.855 10.888    
BLYP 6.921 9.551 9.551 10.237 9.882 9.890 10.327 10.060 10.085 9.826   10.684 9.811 10.166          
B1B95 7.380 10.026 10.026 10.541 10.077 10.077 10.359 10.182 10.209 10.022   10.725 10.028 10.235   10.335 10.337    
B3LYP 7.423 10.058 10.058 10.644 10.213 10.215 10.561 10.352 10.374 10.147   10.531 10.148 10.423 10.487 10.535 10.549 10.538  
B3LYPultrafine         10.213               10.147 10.423   10.535 10.549    
B3PW91 7.409 10.103 10.103 10.629 10.177 10.177 10.460 10.295 10.320 10.113   10.824 10.130 10.335          
mPW1PW91 7.443 10.141 10.140 10.637 10.165 10.162 10.440 10.268 10.290 10.095   10.797 10.117 10.301   10.415 10.402    
M06-2X 7.651 10.383 10.384 10.802 10.325 10.322 10.574 10.474 10.495 10.277 10.607 10.588 10.280 10.546   10.551 10.629    
PBEPBE 6.901 9.648   10.277 9.888 9.894 10.278 10.038 10.065 9.838   10.635 9.839 10.129   10.268 10.282    
PBEPBEultrafine         9.888               9.839 10.129   10.268 10.282    
PBE1PBE 7.838     11.103 10.503 10.503 10.767 10.630 10.618 10.366   10.744 10.422 10.582   10.697 10.682    
HSEh1PBE 7.837 10.633 10.633 11.104 10.508 10.489   10.640 10.628 10.368   10.757 10.422 10.592   10.702 10.691    
TPSSh         10.033   10.323     9.962       10.190          
wB97X-D     10.166   10.218   10.490   10.336     10.404   10.325     10.410    
B97D3   9.812     9.988   10.334   10.144   10.332 10.283   10.178     10.312   10.308
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 6.355 9.486 9.486 10.816 10.092 10.222 10.588 10.287 10.822 10.413   11.373 12.126 10.822 10.709 14.373 11.021 10.783  
MP2=FULL 6.355 9.479 9.479 10.833 10.109 10.254 10.629 10.216 10.615 10.334   37.374 13.296 10.585 10.669 15.004 10.727 10.736  
MP3         10.140                            
MP3=FULL         10.136   10.445                        
MP4   9.515                     11.881     13.065 11.565    
MP4=FULL   9.515                       10.769   12.556 10.976    
Configuration interaction CID   9.823 9.823 10.424 10.031     10.021                      
CISD   9.777 9.777 10.385 9.997     9.991                      
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   9.721 9.721 10.395 10.020 10.086 10.373 10.059 10.167 10.179   10.715 10.013 10.402   10.461 10.559    
QCISD(T)         10.241             10.750   10.404   10.840 10.924    
Coupled Cluster CCD   9.793 9.793 10.453 10.158 10.210 10.466 10.120 10.235 10.247   10.817 10.089 10.466   10.506 10.608    
CCSD         10.056             10.320 10.027 10.411 10.538 10.462 10.562    
CCSD=FULL         10.055             10.321 10.029 10.404 10.544 10.464 10.552    
CCSD(T)         10.305               10.011 10.412 10.556 10.497 10.590 10.625  
CCSD(T)=FULL         10.229             10.794   10.405 10.904 10.496 10.923 10.967  
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

Ionization Energies in eV
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   9.659 10.191 9.668 10.203 10.203     9.617
density functional B3LYP 10.705 10.356 10.723 10.392 10.672 10.665     10.489
PBEPBE                 10.204
Moller Plesset perturbation MP2 10.229 10.171 10.279 10.232 10.219 10.219     10.840
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.