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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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1314 739 748 736 749 751 751 752 755 756 747 751 757 759 751 758 759 757
density functional LSDA 1215 786 722 711 722 724 724 724 726 727   721 728 730 721 729 730 728
SVWN   715     722   724       719              
BLYP 1264 747 754 745 757 759 759 757 760 761   754 762          
B1B95 1281 813 760 748 760 761 761 761 763 764   758 767 769 759 767 769 767
B3LYP 1266 746 753 743 755 758 757 757 759 760 753 754 762 764 754 762 764  
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     732   732                          
PBEPBE 1272 742 749 742 755 756 756 756 758 758   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       790             793    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1301 735 742 733 743 757 757 747 765 763 769 761 773 777 764 774 777 773
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) TZVP 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) TZVP 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)
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.