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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 | -353.5528704 | -353.9936156 | 0.4407452 | 0.0000000 | 353.9936156 | ||||||
| cm-1 | 2559.8 | 2250.3 | 309.5 | ||||||||
| eV | -9620.663 | 0.317 | -9620.345 | -9632.656 | 0.279 | -9632.377 | 11.993 | 0.038 | 12.032 | 0.000 | 9632.656 |