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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 | -499.0310843 | -499.4326532 | 0.4015690 | 0.0000000 | 499.4326532 | ||||||
| cm-1 | 8198.0 | 8044.2 | 153.7 | ||||||||
| eV | -13579.326 | 1.016 | -13578.310 | -13590.254 | 0.997 | -13589.256 | 10.927 | 0.019 | 10.946 | 0.000 | 13590.254 |