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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 | -498.6150312 | -498.9328094 | 0.3177782 | 0.0000000 | 498.9328094 | ||||||
| cm-1 | 5376.5 | 4819.2 | 557.3 | ||||||||
| eV | -13568.005 | 0.667 | -13567.338 | -13576.652 | 0.598 | -13576.055 | 8.647 | 0.069 | 8.716 | 0.000 | 13576.652 |