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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 | -497.2087741 | -497.5737183 | 0.3649442 | 0.0000000 | 497.5737183 | ||||||
| cm-1 | 513.1 | 421.0 | 92.2 | ||||||||
| eV | -13529.739 | 0.064 | -13529.675 | -13539.669 | 0.052 | -13539.617 | 9.931 | 0.011 | 9.942 | 0.000 | 13539.669 |