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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 | -894.2616802 | -894.5841491 | 0.3224689 | 0.0000000 | 894.5841491 | ||||||
cm-1 | 4076.7 | 3554.7 | 522.0 | ||||||||
eV | -24334.098 | 0.505 | -24333.592 | -24342.873 | 0.441 | -24342.432 | 8.775 | 0.065 | 8.840 | 0.000 | 24342.873 |