National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
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 PM3  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 7.457 10.638 10.638 10.816 10.037 9.607 9.741 9.632 9.646 9.504   9.700 9.617 9.571 9.592 9.602 9.675 9.635 9.617
density functional LSDA 7.767 10.172 10.172 11.375 10.464 10.476 10.862 10.661 10.693 10.438       10.410 10.755   10.855 10.888  
BLYP 7.375 10.085 10.085 10.744 9.881 9.890 10.327 10.060 10.084 9.826       9.811 10.165        
B1B95 7.877 10.594 10.594 11.068 10.076 10.447 10.469 10.638 10.315 10.121       10.124 10.235   10.336 10.337  
B3LYP 7.915 10.615 10.615 11.166 10.618 10.215 10.561 10.351 10.374 10.147   10.531 10.489 10.147 10.754 10.487 10.535 10.549 10.538
B3LYPultrafine         10.213                 10.147 10.423   10.535 10.549  
B3PW91 7.899 10.672 10.672 11.159 10.177 10.177 10.460 10.295 10.319 10.113       10.130 10.335        
mPW1PW91 7.940 10.711 10.709 11.166 10.138 10.136 10.415 10.242 10.290 10.095       10.090 10.277   10.415 10.402  
M06-2X 7.645 10.949 10.949 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 7.366 10.197 9.650 10.792 9.888 9.894 10.278 10.038 10.065 9.838     10.204 9.839 10.128   10.268 10.282  
PBEPBEultrafine         9.888                 9.839 10.129   10.268 10.282  
PBE1PBE 7.831     11.101                              
HSEh1PBE 7.831     11.103                              
TPSSh         10.032   10.322     9.963         10.189        
wB97X-D     10.736   10.218   10.491   10.336     10.405   10.388 10.324     10.732  
B97D3   10.358     9.988   10.334   10.144   10.331       10.178     10.621  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 9.933 10.069 10.069 10.889 10.766 10.222 10.588 10.287 10.822 10.413   11.373 10.840 12.126 10.822 10.709 14.373 11.021 10.783
MP2=FULL 9.713 10.070 10.070 10.890 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   10.174                       11.881     13.065 11.565  
MP4=FULL   10.174                         10.769   12.556 10.976  
Configuration interaction CID   10.491 10.491 11.017 10.031     10.021                      
CISD   10.420 10.420 10.951 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   10.253 10.253 10.906 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   10.623 10.623 11.053 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 10.751 10.538 10.462 10.893  
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                 8.859 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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         11.970 10.171 31.595 10.232 11.431 11.402
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.