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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Magnesium atom Mg MgH+ magnesium monohydride cation

Bonding changes

Bond type H-Mg gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 763
G3 751
G3B3 751
G3MP2  
G4 764
CBS-Q 764

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1314 739 748 736 749 751 751 752 755 756   747 758 751 757 759 751 758 759 757
density functional LSDA 1215 786 722 711 722 724 724 724 726 727       721 728 730 721 729 730 728
BLYP 1264 747 754 745 757 759 759 757 760 761       754 762          
B1B95 1281   760 748 760 761 761 761 763 764       758 767 769 759 767 769 767
B3LYP 1266 746 753 743 755 758 757 757 759 760   753 761 754 762 764 754 762 764  
B3LYPultrafine         755                              
B3PW91 1280 757 763 753 765 767 767 767 769 769       764 772          
mPW1PW91 1282 755 760 750 764 766 766 766 768 767       762 770         770
M06-2X     746   732                              
PBEPBE 1272 742 749 742 755 756 756 756 758 758     759 752 761 762     763 761
PBE1PBE         755                              
HSEh1PBE   744     756   757               762          
TPSSh         780   782     784         788          
wB97X-D     788   774   776   779     774   776 782     782    
B97D3   779     785   787   790   793       792     793    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1301 735 742 733 743 757 757 747 765 763   769 776 761 773 777 764 774 777 773
MP2=FULL 1302 735 740 732 741 755 755 743 762 760       761 772 776     780  
MP3         739                              
MP3=FULL         737   752                          
MP4   725     738       763           774          
B2PLYP         749                   762          
Configuration interaction CID   722 736 719 736     742                        
CISD   726 739 723 740     745                        
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   726 739 723 740 752 752 745 763 762       759 772         772
QCISD(T)         740                 759 773   762 774    
Coupled Cluster CCD   722 736 719 736 749 750 742 761 760       757 772   761 773    
CCSD         740                              
CCSD(T)                           759 773   762 774   773
CCSD(T)=FULL         738                              
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 cc-pV(T+d)Z

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         728 741 730 743 740 855
density functional B3LYP         759 769 761 772 769 741
Moller Plesset perturbation MP2         725 734 728 738 733 729
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.