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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 | -2225.6178961 | -2225.9675181 | 0.3496219 | 0.0000000 | 2225.9675181 | ||||||
| cm-1 | 1080.3 | 1042.2 | 38.0 | ||||||||
| eV | -60562.143 | 0.134 | -60562.009 | -60571.657 | 0.129 | -60571.527 | 9.514 | 0.005 | 9.518 | 0.000 | 60571.657 |