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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 | -186.2692996 | -186.5081790 | 0.2388794 | 0.0000000 | 186.5081790 | ||||||
| cm-1 | 3993.4 | 4029.2 | -35.8 | ||||||||
| eV | -5068.645 | 0.495 | -5068.150 | -5075.146 | 0.500 | -5074.646 | 6.500 | -0.004 | 6.496 | 0.000 | 5075.146 |