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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 | -499.0626364 | -499.4785918 | 0.4159554 | 0.0000000 | 499.4785918 | ||||||
| cm-1 | 7311.5 | 8022.9 | -711.3 | ||||||||
| eV | -13580.185 | 0.907 | -13579.278 | -13591.504 | 0.995 | -13590.509 | 11.319 | -0.088 | 11.231 | 0.000 | 13591.504 |