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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 | -29.0780045 | -29.3044885 | 0.2264840 | 0.0000000 | 29.3044885 | ||||||
| cm-1 | 230.3 | 315.3 | -85.0 | ||||||||
| eV | -791.253 | 0.029 | -791.224 | -797.416 | 0.039 | -797.377 | 6.163 | -0.011 | 6.152 | 0.000 | 797.416 |