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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -138.6858241 | -139.0132244 | 0.3274003 | 0.0000000 | 139.0132244 | ||||||
cm-1 | 5736.7 | 5247.8 | 488.9 | ||||||||
eV | -3773.833 | 0.711 | -3773.122 | -3782.742 | 0.651 | -3782.092 | 8.909 | 0.061 | 8.970 | 0.000 | 3782.742 |