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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 | -112.9127150 | -113.2124613 | 0.2997463 | 0.0000000 | 113.2124613 | ||||||
| cm-1 | 3554.8 | 2695.9 | 858.9 | ||||||||
| eV | -3072.511 | 0.441 | -3072.070 | -3080.668 | 0.334 | -3080.333 | 8.157 | 0.106 | 8.263 | 0.000 | 3080.668 |