Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
Aziridine |
C2H5N |
→ |
C2H6N+ |
aziridine, protonated |
Bonding changes |
Bond type H-N lost 1 Bond type N-C gained 2
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite |
G4 |
865 |
Proton Affinities in kJ/mol
Methods with standard basis sets
|
|
3-21G* |
6-31G* |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
hartree fock |
HF |
|
930 |
|
|
|
density functional |
B3LYP |
|
916 |
|
909 |
|
M06-2X |
953 |
|
|
|
|
TPSSh |
|
919 |
|
|
|
wB97X-D |
|
|
|
|
916 |
B97D3 |
|
|
920 |
|
914 |
| |
3-21G* |
6-31G* |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
|
910 |
|
901 |
|
| |
3-21G* |
6-31G* |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
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.