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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 | -15.4139921 | -15.8402306 | 0.4262385 | 0.0000000 | 15.8402306 | ||||||
cm-1 | 1696.2 | 2756.8 | -1060.6 | ||||||||
eV | -419.436 | 0.210 | -419.226 | -431.035 | 0.342 | -430.693 | 11.599 | -0.131 | 11.467 | 0.000 | 431.035 |