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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 | -597.4553422 | -597.7476791 | 0.2923369 | 0.0000000 | 597.7476791 | ||||||
| cm-1 | 4112.4 | 3762.9 | 349.5 | ||||||||
| eV | -16257.587 | 0.510 | -16257.077 | -16265.542 | 0.467 | -16265.075 | 7.955 | 0.043 | 7.998 | 0.000 | 16265.542 |