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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.11.

Calculated Proton Affinity

Name Species   Species Name
vinylidene CCH2 C2H3+ vinyl cation

Bonding changes

Bond type H-C changed by +2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1002
G3 990
G3B3 993
G4 995
CBS-Q 987

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 aug-cc-pVQZ
hartree fock HF 965 869 869 876 894 901 894 889 898 909 885 893 904 904 892 903 904
ROHF   869 869 876 894 901 904 889 898     893 904 904 892 903 904
density functional LSDA 1129 1006 1006 1015 1020 1031 1016 1010 1024 1042   1022 1028   1016 1027  
SVWN   981     1020   1016       1022            
BLYP 1122 1018 1018 1026 1025 1032 1013 1013 1021 1037   1016 1022        
B1B95 1106 1004 1004 1016 1014 1034 1014 1008 1023 1038   1017 1027   1014 1027  
B3LYP 1114 1009 1009 1018 1019 1026 1011 1008 1017 1034 1015 1012 1021 1018 1006 1020 1018
B3LYPultrafine         1019                     1017  
B3PW91 1096 989 989 1001 1002 1011 1000 994 1008 1023   1003 1013        
mPW1PW91 1090 983 983 995 996 1006 994 988 1004 1018   998 1008        
M06-2X     1002   1002                        
PBEPBE 1108 998 998 1008 1007 1018 1002 997 1012 1028   1008 1015   1002    
PBE1PBE         994                        
HSEh1PBE   947     993               1007        
TPSSh         1003   997     1019     1009        
wB97X-D     1002   1015   1009   1019   1018 1009 1026     1025  
B97D3   1013     1022       1022             1023  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 1116 986 986 994 1032 1052 1040 1026 1049 1068 1051 1037 1058   1033 1058  
MP2=FULL 1117 987 987 995 1034 1053 1042 1027 1050 1070   1038 1065     1031  
ROMP2 810 560 560 571 412 388 375 377 358 315   385 268   363    
MP3         1020                        
MP3=FULL         1021   1028                    
MP4   997     1032       1047                
Configuration interaction CID   971 971 979 997     991                  
CISD   962 962 969 989     979                  
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   964 964 970 992 1006 993 981 1002 1019   990 1010        
QCISD(T)         994             997 1016   991 1014  
Coupled Cluster CCD   982 982 990 1015 1033 1022 1008 1029 1047   1019 1038   1014 1037  
CCSD         990                        
CCSD(T)         994   1044         998 1000   991 1015  
CCSD(T)=FULL         995               1025        
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 aug-cc-pVQZ

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 853 876 857 884 861 861
density functional B3LYP 982 993 986 1006 998 998
Moller Plesset perturbation MP2 964 1008 974 1023 977 978
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.