National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
ethynol HCCOH CH3CO+ acetyl cation

Bonding changes

Bond type H-C changed by +2
Bond type C#C lost 1
Bond type C-O lost 1
Bond type H-O lost 1
Bond type C-C gained 1
Bond type C#O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 930
G3 925
G4 927
CBS-Q 918

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
hartree fock HF 1152 949 949 942 1009 1001 985 1008 994 1008 987 1004 993 993 992 991
density functional LSDA 1130 943 943 932 958 950 924 941 928 946   942 922   919  
SVWN   771     811   777       921          
BLYP 1155 984 984 971 1000 993 961 981 969 989   981 962      
B1B95 1137 963 963 955   983 962 982 969 982   979 972   968  
B3LYP 1145 971 971 959   988 961 980 967 986 959 979 962   956 957
B3LYPultrafine         995                     957
B3PW91 1147 968 968 961 996 988 968 987 973 988   984 969      
mPW1PW91 1145 965 965 958 996 988 967 987 974 988   984 969      
M06-2X     969   823                      
PBEPBE 1157 978 978 969 997 989 963 983 970 987   981 963      
PBE1PBE         843                      
HSEh1PBE   790     843   813           812      
TPSSh         866   836     1002     835      
wB97X-D     969   1000       977       977     973
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
Moller Plesset perturbation MP2 1232 993 993 974 992 1000   991 985 983 979 997 965   968  
MP2=FULL 1232 993 993 974 992 1001 978 990 985 987   997 966      
MP3=FULL         835   827                  
MP4   1005     1006       1002              
B2PLYP         853               964      
Configuration interaction CID   969     996                      
CISD   973     998                      
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
Quadratic configuration interaction QCISD   978   959 995 1004 983 997 994 991   1005        
QCISD(T)         992               970      
Coupled Cluster CCD   968   947 989 998 978 990 988 985   998        
CCSD         991                      
CCSD(T)         991               969      
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

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 963 1036 933 1001 927 927
density functional B3LYP 960 1005 938 977 936 937
Moller Plesset perturbation MP2 983 1011 961 985 954 954
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.