National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
hydroxycarbene HOCH CH2OH+ hydroxymethyl cation

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 885
G3 886
G3B3 888
CBS-Q 885

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 1088 927 927 926 940 947 930 931 938 950 933 940 941 929 937
density functional LSDA 1121 944 944 939 932 935 907 912 917 932   923 914 901  
SVWN   944     932   907                
BLYP 1098 947 947 943 942 946 915 923 929 943   932 926    
B1B95 1098 945 945 945 944 966 926 930 935 947   937 934 921 929
B3LYP 1098 946 946 943 943 948 921 927 932 946 924 935 931 916 924
B3LYPultrafine         943                   924
B3PW91 1104 948 948 948 947 952 930 933 939 951   942 939    
mPW1PW91 1104 947 947 947 947 952 930 934 940 952   942 939    
M06-2X     931   931                    
PBEPBE 1108 947 947 946 944 948 921 927 933 946   936 930    
PBE1PBE         945                    
HSEh1PBE   946     945               936    
TPSSh         950   933     954     942    
wB97X-D     950   948   930   939   935 930 941   936
B97D3   951     953       943           935
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 1159 960 960 949 946 960 934 933 944 950 938 948 938 923 928
MP2=FULL 1159 960 960 949 947 961 936 933 944 953   949 944    
MP3         940                    
MP3=FULL         941   934                
MP4   957     941       940            
Configuration interaction CID   951 951 941 941     930              
CISD   953 953 943 942     931              
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   955 955 944 939 955 931 927 939 945   942 933    
QCISD(T)         939             942 931 915 922
Coupled Cluster CCD   951 951 940 937 952 929 924 937 943   940 932 917 924
CCSD         938                    
CCSD(T)         939             942 931 915 922
CCSD(T)=FULL         940                    
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 907 924 908 927 913 913
density functional B3LYP 911 917 911 918 927 927
Moller Plesset perturbation MP2 916 921 918 923 927 926
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.