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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 | -474.0866192 | -474.4012730 | 0.3146538 | 0.0000000 | 474.4012730 | ||||||
| cm-1 | 491.1 | 409.9 | 81.2 | ||||||||
| eV | -12900.553 | 0.061 | -12900.492 | -12909.115 | 0.051 | -12909.064 | 8.562 | 0.010 | 8.572 | 0.000 | 12909.115 |