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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 | -756.4002918 | -756.6233384 | 0.2230466 | 0.0000000 | 756.6233384 | ||||||
| cm-1 | 720.0 | 757.5 | -37.5 | ||||||||
| eV | -20582.699 | 0.089 | -20582.609 | -20588.768 | 0.094 | -20588.674 | 6.069 | -0.005 | 6.065 | 0.000 | 20588.768 |