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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 | -129.4494057 | -129.7943738 | 0.3449681 | 0.0000000 | 129.7943738 | ||||||
cm-1 | 2810.9 | 3179.0 | -368.2 | ||||||||
eV | -3522.497 | 0.349 | -3522.149 | -3531.885 | 0.394 | -3531.490 | 9.387 | -0.046 | 9.341 | 0.000 | 3531.885 |