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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Dioxirane CH2O2 CH3OO+ methylperoxy cation

Bonding changes

Bond type H-C changed by +1
Bond type C-O changed by -1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4  
CBS-Q  

Proton Affinities in kJ/mol
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
hartree fock HF         507             518 521          
density functional BLYP                                    
B1B95                                    
B3LYP         523             518 520   517      
B3LYPultrafine                                    
B3PW91                                    
mPW1PW91                                    
M06-2X     475                              
PBEPBE                         533          
PBE1PBE                                    
HSEh1PBE                                    
TPSSh                                    
wB97X-D     516   520   510   521     518   510 522     518
B97D3   560     561   547   559   547       556     548
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
Moller Plesset perturbation MP2         506             523 504   504      
MP2=FULL                                    
MP3                                    
MP3=FULL                                    
MP4                                    
B2PLYP                                    
Configuration interaction CID                                    
CISD                                    
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
Quadratic configuration interaction QCISD                                    
QCISD(T)                                    
Coupled Cluster CCD                                    
CCSD                                    
CCSD(T)                                    
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

Proton Affinities in kJ/mol
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                    
density functional B3LYP                    
Moller Plesset perturbation MP2                    
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.