National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Guanidine CH5N3 CH6N3+ guanidinium

Bonding changes

Bond type C-N changed by +1
Bond type H-N changed by +1
Bond type C=N lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 952
G3 956
G3B3 958
G4 956
CBS-Q 953

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1215 1075 1075 1054 1023 1037 1018 1021 1029 1038 1021 1030 1028 1012 1020
density functional LSDA 1212 1054 1054 1028 996 1004 974 985 991 1006 978 1000 985 969 974
SVWN   1054     996 1004 974 985 991 1006   1000 985 969 974
BLYP 1178 1058 1058 1037 1007 1014 981 995 1001 1016 987 1008 995    
B1B95 1192 1063 1063 1044 1010 1010 996 1004 1011 1022 1001   1008 992 999
B3LYP 1190 1063 1063 1042 1010 1020 992 1002 1009 1022 997 1015 1005 987 994
B3LYPultrafine         1010                   995
B3PW91 1194     1046 1014 1024 1000 1007 1014 1026 1005 1019 1011    
mPW1PW91 1195 1066 1066 1046 1014 1024 1000 1008 1015 1026 1006 1019 1012 996 1003
M06-2X 1192 1051 996 1033 996   984 989   1009 986     979 981
PBEPBE 1186 1057 1057 1037 1004 1014 985 997 1003 1015 991 1008 998 980 986
HSEh1PBE 1196 1064 1064 1043 1010 1021   1005 1011 1023 1002 1016 1008 992 999
TPSSh         1014   1000     1023     1011    
wB97X-D     1076   1019   1004   1018   1010 1004 1016   1008
B97D3   1068     1017       1017           1003
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1192 1054 1054 1024 993 1011 982 989 998 1005 986 1003 989 967  
MP2=FULL 1193 1055 1055 1025 994 1013 983 990 1000 1009 987 1004 995 968 979
MP3         1003                    
MP3=FULL         1007   1002                
MP4   1056     994       1000            
Configuration interaction CID   1070 1070 1043 1013     1010              
CISD   1070 1070 1043 1012     1010              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1063 1063 1035 1001 1020 993 997 1008 1015 997 1012 1002 980  
QCISD(T)         996           991 1007      
Coupled Cluster CCD   1062 1062 1035 1002 1021 995 998 1010 1016 999 1013 1004 982 992
CCSD         1001             1012 1003    
CCSD(T)         996           991 1007      
CCSD(T)=FULL         997           992 1008      
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 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 1046 1009 1043 1008 1048 1048
density functional B3LYP 1027 992 1024 991 1033 1033
Moller Plesset perturbation MP2 1009 973 1003 970 1012 1011
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.