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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
1-Propanamine NH2CH2CH2CH3 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 870
G3 871
G3B3 874
G4 875
CBS-Q 870

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 1104 966 966 939 931 940 929 932 936 940   932 932 935 935 927 931
density functional LSDA   954     910 914 892 899 900 911   892   903 895 887 889
BLYP 1097 970 970 945 928 933 909 919 920 932   911   921 914 903 907
B1B95 1095 967 967 942 927 927 916 923 924 931   918   923 920 912 916
B3LYP 1098 968 968 942 928 934 914 921 923 932   915 915 924 918 909 912
B3LYPultrafine   968     928 934 914 921       915   924 918 909 912
B3PW91 1100 970 970 946 931 937 921 926 927 936   922   928 925 917 920
mPW1PW91 1099 969 969 945 931 937 921 926 927 935   922   928 925 916 920
M06-2X 1093 959 959 933 918 924 908 913 914 922   909   917 909 906 905
PBEPBE 1099 968 968 943 926 931 911 919 920 930   912 912 920 915 905 909
PBEPBEultrafine   968     926 931 911 919       912   920 915 905 909
PBE1PBE 1101 967 967 942 928 928 917 923 925 932   919   925 921 913 916
HSEh1PBE 1100 967 967 942 927 933 917 922 924 932   918   924 921 912 916
TPSSh 1095 972 972 950 935 940 924 930 931 939   926   931 928 920 923
wB97X-D 1103 975 975 948 934 939 923 929 930 938   925   901 928 919 923
B97D3 1101 983 983 960 943 948 929 936 937 947 926 931   937 934 924 928
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 1140 975 975 942 926 937 917 921 924 928   918 912 927 915 904 906
MP2=FULL 1140 975 975 943 926 937 918 921 925 930   919   927 917 905 909
MP3         931   926         927   933 601    
MP3=FULL   979 979 948 932 943 926 928 932 937   927   934 926 914  
MP4   980     929       929     923   931 919 908  
MP4=FULL   980     929       929         931   908  
B2PLYP 1112 970 970 941 926 934 914 921 923 930   916   924 917 907 910
B2PLYP=FULL 1112 970 970 941 926 934 915 921 923 931   916   924 917 907  
B2PLYP=FULLultrafine 1101 967 967 942 930 936 921 926 928 936   922   929 925 917 920
Configuration interaction CID   978 978 948 933     931                  
CISD   979 979 949 933     931                  
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   982     932 943 925   932 935   927       913  
QCISD(T)         930             924   932   594  
QCISD(T)=FULL         930   923             933   910  
Coupled Cluster CCD   981     932 943 926   932 935   928       915  
CCSD         932         935   604   612   914  
CCSD=FULL         932         937   927       914  
CCSD(T)         930 942   926       924   613   910  
CCSD(T)=FULL         931             925          
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         939 931 935 929 934 934
density functional B3LYP         940 927 932 920 938 938
wB97X-D         949 937 942 931 945 945
Moller Plesset perturbation MP2         937 921 930 917 933 933
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.