III.D.11. |
Calculated Proton Affinity
Name | Species | Species | Name | |
---|---|---|---|---|
aminoethene | CH2CHNH2 | → | C2H6N+ | aziridine, protonated |
Bonding changes |
---|
Bond type C-N changed by +1 Bond type H-C changed by +1 Bond type C=C lost 1 Bond type H-N lost 2 Bond type N-C gained 2 Bond type C-C gained 1 |
Proton Affinities in kJ/mol
composite | G2 | 787 |
---|---|---|
G3 | 784 | |
G3B3 | 786 | |
G4 | 789 | |
CBS-Q | 784 |
Proton Affinities in kJ/mol
3-21G* | 6-31G* | TZVP | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | 864 | ||||
density functional | B3LYP | 851 | 825 | |||
M06-2X | 849 | |||||
TPSSh | 875 | |||||
wB97X-D | 844 | |||||
B97D3 | 834 | 833 | ||||
3-21G* | 6-31G* | TZVP | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 857 | 835 | |||
3-21G* | 6-31G* | TZVP | cc-pVTZ | aug-cc-pVTZ |