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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 | -113.4309172 | -113.7396357 | 0.3087186 | 0.0000000 | 113.7396357 | ||||||
| cm-1 | 3473.4 | 2779.1 | 694.3 | ||||||||
| eV | -3086.612 | 0.431 | -3086.182 | -3095.013 | 0.345 | -3094.668 | 8.401 | 0.086 | 8.487 | 0.000 | 3095.013 |