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