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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 | -76.6639261 | -77.0667935 | 0.4028674 | 0.0000000 | 77.0667935 | ||||||
| cm-1 | 5365.5 | 5325.7 | 39.8 | ||||||||
| eV | -2086.132 | 0.665 | -2085.466 | -2097.094 | 0.660 | -2096.434 | 10.963 | 0.005 | 10.968 | 0.000 | 2097.094 |