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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 | -2669.1126924 | -2669.5361481 | 0.4234556 | -2669.1015645 | 0.4345836 | ||||||
| cm-1 | 408.8 | 323.0 | 85.8 | ||||||||
| eV | -72630.250 | 0.051 | -72630.199 | -72641.773 | 0.040 | -72641.733 | 11.523 | 0.011 | 11.533 | -72629.947 | 11.826 |