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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 | -498.9636905 | -499.3690843 | 0.4053938 | 0.0000000 | 499.3690843 | ||||||
| cm-1 | 7415.7 | 8100.8 | -685.1 | ||||||||
| eV | -13577.493 | 0.919 | -13576.573 | -13588.524 | 1.004 | -13587.519 | 11.031 | -0.085 | 10.946 | 0.000 | 13588.524 |