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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 | -2971.8721776 | -2972.2151623 | 0.3429846 | 0.0000000 | 2972.2151623 | ||||||
| cm-1 | 260.0 | 219.1 | 40.8 | ||||||||
| eV | -80868.755 | 0.032 | -80868.722 | -80878.088 | 0.027 | -80878.061 | 9.333 | 0.005 | 9.338 | 0.000 | 80878.088 |