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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 | -273.2065975 | -273.4699722 | 0.2633747 | 0.0000000 | 273.4699722 | ||||||
| cm-1 | 326.9 | 406.1 | -79.2 | ||||||||
| eV | -7434.330 | 0.041 | -7434.289 | -7441.496 | 0.050 | -7441.446 | 7.167 | -0.010 | 7.157 | 0.000 | 7441.496 |