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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 | -2646.4549732 | -2646.8200640 | 0.3650908 | 0.0000000 | 2646.8200640 | ||||||
| cm-1 | 412.5 | 342.8 | 69.7 | ||||||||
| eV | -72013.702 | 0.051 | -72013.651 | -72023.637 | 0.042 | -72023.594 | 9.935 | 0.009 | 9.943 | 0.000 | 72023.637 |