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) |
6-311+G(3df,2p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-cc-pVTZ |
hartree fock |
HF |
1088 |
927 |
927 |
926 |
940 |
947 |
930 |
931 |
938 |
950 |
|
933 |
940 |
941 |
939 |
929 |
937 |
938 |
937 |
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 |
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 |
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 |
|
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 |
936 |
|
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
1159 |
960 |
960 |
949 |
946 |
960 |
934 |
933 |
944 |
950 |
|
938 |
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 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
944 |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-cc-pVTZ |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-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 |
cc-pVTZ-PP |
aug-cc-pVTZ-PP |
Def2TZVPP |
hartree fock |
HF |
907 |
924 |
908 |
927 |
914 |
913 |
|
|
938 |
density functional |
B3LYP |
911 |
917 |
911 |
918 |
927 |
927 |
|
|
927 |
PBEPBE |
|
|
|
|
|
|
|
|
926 |
Moller Plesset perturbation |
MP2 |
916 |
921 |
918 |
923 |
927 |
926 |
|
|
934 |
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.