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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 | -787.2085022 | -787.4589464 | 0.2504442 | 0.0000000 | 787.4589464 | ||||||
| cm-1 | 380.3 | 360.5 | 19.8 | ||||||||
| eV | -21421.033 | 0.047 | -21420.986 | -21427.848 | 0.045 | -21427.803 | 6.815 | 0.002 | 6.817 | 0.000 | 21427.848 |