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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 | -48.4022602 | -48.6355724 | 0.2333122 | 0.0000000 | 48.6355724 | ||||||
| cm-1 | 302.0 | 638.3 | -336.2 | ||||||||
| eV | -1317.092 | 0.037 | -1317.055 | -1323.441 | 0.079 | -1323.362 | 6.349 | -0.042 | 6.307 | 0.000 | 1323.441 |