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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 | -113.7853764 | -114.1926265 | 0.4072501 | 0.0000000 | 114.1926265 | ||||||
| cm-1 | 5227.2 | 5636.9 | -409.7 | ||||||||
| eV | -3096.258 | 0.648 | -3095.609 | -3107.339 | 0.699 | -3106.641 | 11.082 | -0.051 | 11.031 | 0.000 | 3107.339 |