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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1088 927 927 926 940 947 930 931 938 950   933 938 940 941 939 929 937 938
density functional LSDA 1121 944 944 939 932 935 907 912 917 932   909   923 914   901 908  
BLYP 1098 947 947 943 942 946 915 923 929 943   918   932 926        
B1B95 1098 945 945 945 944 966 926 930 935 947   929   937 934   921 929  
B3LYP 1098 946 946 943 943 948 921 927 932 946   924 927 935 931 928 916 924 925
B3LYPultrafine         943                 935 931   916 924  
B3PW91 1104 948 948 948 947 952 930 933 939 951   933   942 939        
mPW1PW91 1104 947 947 947 947 952 930 934 940 952   933   942 939   926 934  
M06-2X 1095 935 935 934 931 936 914 917 922 935   916   925 920   910 915  
PBEPBE 1108 947 947 946 944 948 921 927 933 946   924 926 936 930   916 923  
PBEPBEultrafine         944                 936 930   916 923  
PBE1PBE 1107 946 946 945 945 945 928 931 937 949   931   940 937   924 931  
HSEh1PBE 1106 946 946 945 945 950 856 931 937 949   930   939 936   923 930  
TPSSh         950   933     954         942        
wB97X-D     950   948   930   939     935   930 941     936  
B97D3   951     953   932   943   935       942     935  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 1159 960 960 949 946 960 934 933 944 950   938 934 948 938 933 923 928 929
MP2=FULL 1159 960 960 949 947 961 936 933 944 953   939   949 944 936 924 933 932
MP3         940   883                        
MP3=FULL         941   934                        
MP4   957     941       940     935   944 933   917 923  
MP4=FULL   957     942       941         945 940   918 929  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   955 955 944 939 955 931 927 939 945   935   942 933   918 925  
QCISD(T)         939             933   942 931   915 922  
Coupled Cluster CCD   951 951 940 937 952 929 924 937 943   933   940 932   917 924  
CCSD         938             934   942 933 929 918 925  
CCSD=FULL         940             935   943 940 933 919 931  
CCSD(T)         939             933   942 931 926 915 922 922
CCSD(T)=FULL         940             934   943 938 930 917 928 926
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 aug-cc-pVQZ

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         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.