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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 | -628.5842553 | -628.9340071 | 0.3497518 | 0.0000000 | 628.9340071 | ||||||
| cm-1 | 237.9 | 299.1 | -61.2 | ||||||||
| eV | -17104.647 | 0.029 | -17104.618 | -17114.165 | 0.037 | -17114.128 | 9.517 | -0.008 | 9.510 | 0.000 | 17114.165 |