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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 | -189.0995423 | -189.4494452 | 0.3499029 | 0.0000000 | 189.4494452 | ||||||
| cm-1 | 6799.0 | 6557.1 | 242.0 | ||||||||
| eV | -5145.660 | 0.843 | -5144.817 | -5155.182 | 0.813 | -5154.369 | 9.521 | 0.030 | 9.551 | 0.000 | 5155.182 |