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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 | -2226.5589992 | -2226.9088836 | 0.3498844 | 0.0000000 | 2226.9088836 | ||||||
| cm-1 | 4405.7 | 4343.7 | 62.0 | ||||||||
| eV | -60587.752 | 0.546 | -60587.205 | -60597.272 | 0.539 | -60596.734 | 9.521 | 0.008 | 9.529 | 0.000 | 60597.272 |