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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 | -398.4744331 | -398.8325027 | 0.3580696 | 0.0000000 | 398.8325027 | ||||||
| cm-1 | 2961.6 | 3058.1 | -96.6 | ||||||||
| eV | -10843.041 | 0.367 | -10842.674 | -10852.784 | 0.379 | -10852.405 | 9.744 | -0.012 | 9.732 | 0.000 | 10852.784 |