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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 | -794.9849251 | -795.3157029 | 0.3307778 | 0.0000000 | 795.3157029 | ||||||
cm-1 | 385.0 | 334.5 | 50.5 | ||||||||
eV | -21632.640 | 0.048 | -21632.592 | -21641.641 | 0.041 | -21641.599 | 9.001 | 0.006 | 9.007 | 0.000 | 21641.641 |