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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 | -398.4569737 | -398.7060609 | 0.2490871 | 0.0000000 | 398.7060609 | ||||||
| cm-1 | 102.3 | 62.1 | 40.2 | ||||||||
| eV | -10842.566 | 0.013 | -10842.553 | -10849.344 | 0.008 | -10849.336 | 6.778 | 0.005 | 6.783 | 0.000 | 10849.344 |