XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NH2CONH2 (Urea)
Experimental Ionization Energy is 9.7 eVPlease note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Ionization Energies in eV
composite | G4 | 9.643 |
---|
Ionization Energies in eV
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.901 | 9.644 | 9.615 | |||||||
density functional | M06-2X | 9.745 | 10.283 | ||||||||
TPSSh | 9.308 | 9.625 | |||||||||
wB97X-D | 9.575 | ||||||||||
B97D3 | 9.353 | ||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 9.914 | |||||||||
B2PLYP=FULLultrafine | 9.716 | 9.733 | 10.070 | 10.196 | |||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.607 |