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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Lithium atom Li LiH+ lithium hydride cation

Bonding changes

Bond type H-Li gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 805
G3 807
G3B3 807
G4 805
CBS-Q 805

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   801 801 799 799 801 801 803   802   802 805   807         807
ROHF   801 801 799 800 801 800 803 805     802   803 807 807 804 807 807  
density functional LSDA 751     745 747     750       747           752   752
BLYP   780 780 781 782 783 782 785       783   785 788     788    
B1B95                       787       792   792 792 791
B3LYP   782 782 782 784 784 784 787   785   785 787             790
B3LYPultrafine   782     784 784 784 787       785   787 790   787 790    
B3PW91   793 793 790 792 792 792 795   793   793   795 798     798    
mPW1PW91   792     792 793 792 796       793   794 797     798   797
M06-2X 789 791 791 791 792 792 791 793   793       793 796   793      
PBEPBE                       783 785     788     788 787
PBEPBEultrafine   781     781 782 782 785       783   784 787   785 787    
PBE1PBE 790 785 785 784 785 785 785 789 790 787   786   788 791   789 791    
HSEh1PBE 792 786 786 785 786 787 787 790 792 788   788   789 793   790 793    
TPSSh         788   789     790         796          
wB97X-D     808   806   806   811     807   806 812     812    
B97D3   816     813   813   820   822       821     821    
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 HF MP2   801 801 799 793 801 801         792 806           807 807
MP2=FULL 800 800 800 799 800 801 800 802   802   802   803       808   806
HF ROMP2 800 801 801 799 800 801 801 803 805 802   802   803 807   804      
HF MP3             800             803 807          
MP3=FULL         800   800                          
HF MP4   801     800       805     802   803 806   804 807    
MP4=FULL   800     800       804         802 806   804 808    
B2PLYP         787                              
Configuration interaction HF CID   800 800 798 800     803                        
HF CISD   801 800 798 800     802                        
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 HF QCISD   801 800 799 800 801 801 803 805 802   802   803     804 807   806
HF QCISD(T)         800     803       802   803 807   804 807    
Coupled Cluster HF CCD   801 801 799 800 801 801 803 805 802   802     807   804 807    
HF CCSD         800         802   802   803 807 807 804 807 807  
CCSD=FULL         800         802   802   802 806 807 804 808 808  
HF CCSD(T)         800 801 800 803 805 802   802               806
CCSD(T)=FULL                       802               806
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         799 801 800 803 800 800
density functional B3LYP         795 797 796 799 784 783
Moller Plesset perturbation MP2                 800 800
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.