National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 960 812 812 822 817 824 809 806 813 826 885 810 814 904 804 813 904
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 945 824 824 835 827 833 811 811 818 1034 1015 815 1021 1018 805 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 980 822 822 827 1032 1052 1040 1026 1049 1068 1051 1037 1058   1033 1058  
MP2=FULL 980 822 822 827 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   823     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   826 826 832 815 1006 811 798 1002 1019   990 1010        
QCISD(T)         994             997 1016   991 1014  
Coupled Cluster CCD   818 818 823 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 802 800 805 804 811 811
density functional B3LYP 807 801 808 804 821 821
Moller Plesset perturbation MP2 798 1008 800 1023 810 809
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.