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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 | -794.6690550 | -795.0165780 | 0.3475230 | -794.6620513 | 0.3545267 | ||||||
| cm-1 | 430.9 | 365.5 | 65.4 | ||||||||
| eV | -21624.045 | 0.053 | -21623.991 | -21633.501 | 0.045 | -21633.456 | 9.457 | 0.008 | 9.465 | -21623.854 | 9.647 |