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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 | -82.2786654 | -82.5909816 | 0.3123162 | 0.0000000 | 82.5909816 | ||||||
| cm-1 | 157.2 | 383.9 | -226.7 | ||||||||
| eV | -2238.916 | 0.019 | -2238.897 | -2247.415 | 0.048 | -2247.367 | 8.499 | -0.028 | 8.470 | 0.000 | 2247.415 |