Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
3H-pyrrole |
C4H5N |
→ |
C4H6N+ |
pyrrole, beta-protonated |
Bonding changes |
Bond type H-N gained 1
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
Proton Affinities in kJ/mol
Methods with standard basis sets
|
|
3-21G |
3-21G* |
6-31G* |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
hartree fock |
HF |
|
|
935 |
|
|
|
|
|
|
|
|
density functional |
BLYP |
|
|
930 |
|
|
|
|
|
|
|
|
B3LYP |
|
|
|
|
|
|
|
|
|
|
922 |
M06-2X |
|
947 |
|
|
|
|
|
|
|
|
|
TPSSh |
|
|
934 |
928 |
|
|
946 |
|
|
933 |
|
wB97X-D |
|
965 |
936 |
|
|
934 |
|
|
932 |
935 |
932 |
B97D3 |
966 |
|
943 |
934 |
|
941 |
|
934 |
936 |
940 |
936 |
| |
3-21G |
3-21G* |
6-31G* |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
|
|
913 |
|
901 |
|
|
|
|
|
|
MP3=FULL |
|
|
924 |
|
|
|
|
|
|
|
|
| |
3-21G |
3-21G* |
6-31G* |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVTZ |
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 |
cc-pVTZ-PP |
aug-cc-pVTZ-PP |
Def2TZVPP |
hartree fock |
HF |
|
|
|
|
|
|
|
|
939 |
density functional |
B3LYP |
|
|
|
|
|
|
|
|
924 |
PBEPBE |
|
|
|
|
|
|
|
|
921 |
Moller Plesset perturbation |
MP2 |
|
|
|
|
|
|
|
|
907 |
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.