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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Methoxy radical CH3O CH3OH+ Methyl alcohol cation

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 559
G3 560
G3B3 572
G4 670

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   693 693 559 669 687 679 668   691 682 686 688 680  
ROHF   595 595     595 557 576       596 600    
density functional LSDA 898     707 721     708              
SVWN   731     718   709       710        
BLYP   737   708 723 737 714 713       645 724    
B3LYP   719 719 693 709 724 705 700   729 705 722 715 705  
B3LYPultrafine                             708
B3PW91   720 720 695 716 727 712 704   733   727 722    
mPW1PW91   719     710 726 710 702       725 720    
M06-2X     696   694                    
PBE1PBE         704                    
HSEh1PBE   712     703   704           714    
TPSSh         713   712     732     722    
wB97X-D     719   712   712   722   715 712 722   718
B97D3   740     731       740           731
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   703 703 666 679 700 685 676   704 690 705 699 685  
MP2=FULL   703     679 701 685 678       706      
MP3             599                
MP3=FULL         679   686                
B2PLYP         698                    
Configuration interaction CID         678     675              
CISD   611     681                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   716     594 714 698 686 711     715      
QCISD(T)         596                    
Coupled Cluster CCD         680     677              
CCSD         692                    
CCSD(T)         598                    
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 aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 663 669 662 671    
density functional B3LYP 686 699   694   691
Moller Plesset perturbation MP2 662 672   672 663 663
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.