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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 | -137.5331592 | -137.8522872 | 0.3191279 | 0.0000000 | 137.8522872 | ||||||
cm-1 | 6011.4 | 5542.4 | 468.9 | ||||||||
eV | -3742.468 | 0.745 | -3741.722 | -3751.152 | 0.687 | -3750.464 | 8.684 | 0.058 | 8.742 | 0.000 | 3751.152 |