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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2402.4215363 | -2400.6054688 | -1.8160675 | 0.0000000 | 2400.6054688 | ||||||
| cm-1 | 2802.2 | 2933.3 | -131.1 | ||||||||
| eV | -65373.215 | 0.347 | -65372.867 | -65323.797 | 0.364 | -65323.433 | -49.418 | -0.016 | -49.434 | 0.000 | 65323.797 |