National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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 G2 10.724
G3 10.702
G3B3 10.686
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 10.292 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 10.888  
SVWN   10.172     10.464 10.476 10.862 10.661 10.693 10.438 10.842 10.410 10.755   10.855 10.888  
BLYP 6.920 9.551 9.551 10.237 10.280 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 10.638 10.315 10.121   10.124 10.235   10.336 10.337  
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             10.147 10.423   10.535 10.549  
B3PW91 7.409 10.103 10.103 10.630 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 10.402  
M06-2X 7.645 10.383 10.741 10.797 10.326 10.323 10.573 10.470 10.492 10.276 10.585 10.281 10.547   10.550 10.629  
PBEPBE 6.901 9.650 9.650 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             9.839 10.129   10.268 10.282  
TPSSh         10.032   10.322     9.963     10.189        
wB97X-D     10.736   10.628       10.740       10.654     10.732  
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
Moller Plesset perturbation MP2 6.356 9.486 9.486 10.817 10.766 10.222 10.588 10.682 10.822 10.413 11.373 12.126 10.822 10.709 14.373 11.021 10.783
MP2=FULL 6.356 9.479 9.479 10.833 10.109 10.254 10.629 10.216 10.615 10.334   13.296 10.585 10.669 15.004 10.727 10.736
MP3         10.140                        
MP3=FULL         10.136   10.445                    
MP4   9.516     9.721       11.039   14.022 11.881 11.189   13.065 11.565  
MP4=FULL   9.515     9.773       10.799     11.290 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   9.720 9.720 10.395 10.020 10.086 10.373 10.059 10.167 10.179   10.013 10.402   10.461 10.559  
QCISD(T)         10.241               10.404        
Coupled Cluster CCD   9.793 9.793 10.453 10.158 10.210 10.466 10.120 10.235 10.247   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             8.862 10.405   10.496    
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

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.