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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 | -114.1203929 | -114.4490960 | 0.3287032 | 0.0000000 | 114.4490960 | ||||||
| cm-1 | 681.8 | 586.6 | 95.2 | ||||||||
| eV | -3105.374 | 0.085 | -3105.289 | -3114.318 | 0.073 | -3114.246 | 8.944 | 0.012 | 8.956 | 0.000 | 3114.318 |