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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 | -114.1566111 | -114.5478807 | 0.3912697 | 0.0000000 | 114.5478807 | ||||||
| cm-1 | 5075.2 | 5625.2 | -550.0 | ||||||||
| eV | -3106.359 | 0.629 | -3105.730 | -3117.006 | 0.697 | -3116.309 | 10.647 | -0.068 | 10.579 | 0.000 | 3117.006 |