National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
aluminum monohydride AlH AlH2+ aluminum dihydride 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 G4 794
CBS-Q 801

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
hartree fock HF 1188   832 819 832 836 835 833 837 838 835 832 836 838 832 837 838
density functional LSDA 1161 785 786 781 784 787 786 786 789 790   785 790   785    
SVWN   785     784   786       788            
BLYP   815 817 811 816 820 818 817 821 822   816 822        
B1B95 1195 941 822 813 820 824 822 821 825 826   820 826   820    
B3LYP 1191 817 821 813 820 823 822 821 825 826 824 819 825 826 819 826 826
B3LYPultrafine         820                     826  
B3PW91   821 825 816 824 827 826 826 829 830   825 830        
mPW1PW91 1166 821 824 815 825 828 827 827 829 829   826 831        
M06-2X     806   806                        
PBEPBE   810 813 806 813 815 814 815 818 818   813 818        
PBE1PBE         818                        
HSEh1PBE   814     818   820           824        
TPSSh         835   837     842     842        
wB97X-D     835   831   833   835   835 833 836     836  
B97D3   833     835       840             842  
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
Moller Plesset perturbation MP2   825 823 821 822 837 835 823 839 832 836 829 833   828 833  
MP2=FULL   824     821 835 834 821 837     829          
MP3         816                        
MP3=FULL         815   828                    
MP4   820     813                        
B2PLYP         820               826        
Configuration interaction CID         812     814                  
CISD         813                        
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
Quadratic configuration interaction QCISD   819     811 825 824 813 830     818 825        
QCISD(T)         810             817 823        
Coupled Cluster CCD   819     811 825 824 813       818 825        
CCSD         811                        
CCSD(T)                       817 823        
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

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 821 831 823 828 819 820
density functional B3LYP 820 827 821 826 816 817
Moller Plesset perturbation MP2 822 817 823 814 819 824
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.