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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 | -497.4455286 | -497.8154767 | 0.3699481 | 0.0000000 | 497.8154767 | ||||||
| cm-1 | 467.6 | 383.9 | 83.6 | ||||||||
| eV | -13536.181 | 0.058 | -13536.123 | -13546.248 | 0.048 | -13546.200 | 10.067 | 0.010 | 10.077 | 0.000 | 13546.248 |