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Calculated Proton Affinity

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Name Species   Species Name
2-Propanamine CH3CH(NH2)CH3 C3H7NH3+ n-propylamine, protonated

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 514
G3 514
G3B3 538
G4 858
CBS-Q 855

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1099 956 956 930 922 930 919 922 926 930   922 923 926 925 917 921
density functional BLYP 1094 962 962 936 921 925 899 910 911 924       913 905 893  
B1B95 1096 954 954 929 918 875 903 909 910 921       913 910 901 905
B3LYP 1095 959 959 934 920 925 903 912 913 924   905 905 915 908 898 902
B3LYPultrafine         920                       902
B3PW91 1097 961 961 937 923 928 911 916 918 927       920 915 907 910
mPW1PW91 1096 964 960 936 926 931 914 920 917 927       923 919 906  
M06-2X     951   907         912         897   893
PBEPBE 1097 958 958 934 918 923 900 909 910 922     901   905 894 898
PBEPBEultrafine         918                        
PBE1PBE         918                        
HSEh1PBE   956     918   905               910    
TPSSh         927   914     932         919    
wB97X-D     965   924   911   919     914   889 917   912
B97D3   974     934   918   927   915       923   917
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1135 962 962 929 911 923 574 905 909 913   902 896 913 900 570 890
MP2=FULL   962     911 923 900 905 910 914       913 901   892
MP3         919   940                    
MP3=FULL         918                        
B2PLYP         916         919         905   897
B2PLYP=FULLultrafine         920                        
Configuration interaction CID         921                        
CISD         921                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   970     919         922              
Coupled Cluster CCD         920                        
CCSD         919         922              
CCSD=FULL         919         923              
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 aug-cc-pVDZ aug-cc-pVTZ

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         927 919 925 919 923 923
density functional B3LYP         930 916 921 909 928 928
Moller Plesset perturbation MP2         922 904 913 899 918 918
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.