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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
aluminum dihydride AlH2 AlH3+ aluminum trihydride cation

Bonding changes

Bond type H-Al changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3  
G4  

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
hartree fock HF 898   659 669 660 662 661 662 666 661   550 665 663 666 666 666 667 666
ROHF     661   662 665 656 664           666 669        
density functional LSDA                                      
BLYP       650                              
B1B95       642                   652 654        
B3LYP   644   644 648                   655        
B3LYPultrafine                                   662  
B3PW91   641   641       647                      
mPW1PW91 890 642   640       647 651         651 654   650    
M06-2X     633                                
PBEPBE   641                                  
PBE1PBE                                      
HSEh1PBE         566   569               573        
TPSSh         660   663     669                  
wB97X-D     643   653   656   653     654   656 655     663  
B97D3                                   665  
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
Moller Plesset perturbation MP2   669 656 669 656 656 626 659 659 651     653 654 654   654 654  
MP2=FULL 976 669     656 656 654 659 659         654     655    
MP3         655                            
MP3=FULL         655   652                        
MP4   669     654                   650        
B2PLYP         556                   656        
Configuration interaction CID         655     658                      
CISD   644     654                            
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
Quadratic configuration interaction QCISD   669 -2605   654 653 652 657 657         651 652        
QCISD(T)         653                 650 650        
Coupled Cluster CCD   669     654 654 652 658           651 652        
CCSD         654                 651 652        
CCSD(T)         653                 650 650        
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

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         674 665 672 660 663 666
density functional B3LYP         649   648   640 642
Moller Plesset perturbation MP2         674 660   657   667
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.