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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 | -2967.2795529 | -2967.6120789 | 0.3325260 | 0.0000000 | 2967.6120789 | ||||||
| cm-1 | 259.5 | 212.6 | 46.9 | ||||||||
| eV | -80743.783 | 0.032 | -80743.751 | -80752.831 | 0.026 | -80752.805 | 9.048 | 0.006 | 9.054 | 0.000 | 80752.831 |