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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 | -163.6240493 | -164.0336080 | 0.4095588 | 0.0000000 | 164.0336080 | ||||||
| cm-1 | 1627.2 | 2057.4 | -430.2 | ||||||||
| eV | -4452.437 | 0.202 | -4452.235 | -4463.581 | 0.255 | -4463.326 | 11.145 | -0.053 | 11.091 | 0.000 | 4463.581 |