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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -892.2804241 | -892.6327971 | 0.3523730 | 0.0000000 | 892.6327971 | ||||||
cm-1 | 3771.8 | 3316.5 | 455.2 | ||||||||
eV | -24280.185 | 0.468 | -24279.717 | -24289.774 | 0.411 | -24289.362 | 9.589 | 0.056 | 9.645 | 0.000 | 24289.774 |