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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 | -164.4020600 | -164.7902517 | 0.3881917 | 0.0000000 | 164.7902517 | ||||||
| cm-1 | 4041.9 | 4487.7 | -445.8 | ||||||||
| eV | -4473.608 | 0.501 | -4473.106 | -4484.171 | 0.556 | -4483.614 | 10.563 | -0.055 | 10.508 | 0.000 | 4484.171 |