National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   987 991 1004 993 993 992 991
density functional LSDA 1130 943 943 932 958 950 924 941 928 946       942 922   919  
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   959 960 979 962   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     932   823                          
PBEPBE 1157 978 978 969 997 989 963 983 970 987     961 981 963      
PBE1PBE         843                          
HSEh1PBE   790     843   813               812      
TPSSh         866   836     1002         835      
wB97X-D     969   1000   972   977     973   972 977     973
B97D3   988     1012   980   987   978       982     976
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1232 993 993 974 992 1000   991 985 983   979 963 997 965   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.