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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 | -957.6547782 | -957.9507640 | 0.2959858 | 0.0000000 | 957.9507640 | ||||||
cm-1 | 3991.4 | 3579.7 | 411.7 | ||||||||
eV | -26059.112 | 0.495 | -26058.617 | -26067.166 | 0.444 | -26066.722 | 8.054 | 0.051 | 8.105 | 0.000 | 26067.166 |