return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Trimethylamine N(CH3)3 C3H7NH3+ n-propylamine, protonated

Bonding changes

Bond type H-C changed by -2
Bond type C-N changed by -2
Bond type H-N gained 3
Bond type C-C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 570
G3 574
G3B3 598
G4 915
CBS-Q 911

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 1112 1000 1000 995 964 984 977 967 981 982   979 980 978 981 979 978
density functional BLYP 1093 987 987 976 949 965 948 947 653 962       954 954 949  
B1B95 1103 991 991 981 954 922 958 952 963 967       961 964 961 961
B3LYP 1099 991 991 981 952 969 956 952 963 966   959 959 960 960 956 957
B3LYPultrafine         952                   960   957
B3PW91 1104 1000 1000 990 960 977 966 960 972 975       968 970 966 967
mPW1PW91 1105 1004 1000 990 964 981 970 964 972 975       972 975 966  
M06-2X     980   940         953         947   945
PBEPBE 1101 990 990 980 951 967 953 950 961 965     956   958 952 954
PBEPBEultrafine         951                        
PBE1PBE         957                        
HSEh1PBE   996     956   962               966    
TPSSh         954   958     967         963    
wB97X-D     1007   964   969   973     972   946 973   971
B97D3   1005     966   968   976   967       974   970
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 1143 1007 1007 993 957 977 636 957 970 967   961 957 968 960 953 953
MP2=FULL   1007     956 977 960 957 971 969       968 962   956
MP3         967   982                    
MP3=FULL         967   972                    
B2PLYP         953         966         960   955
B2PLYP=FULLultrafine         958                        
Configuration interaction CID         967                        
CISD         966                        
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   1011     965 984 968   977 975              
Coupled Cluster CCD         967                        
CCSD         965         976              
CCSD=FULL         965         978              
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         992 962 992 965 992 992
density functional B3LYP         980 953 974 950 982 982
Moller Plesset perturbation MP2         986 953 981 951 986 986
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.