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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 | -14.8250806 | -15.0174123 | 0.1923317 | 0.0000000 | 15.0174123 | ||||||
cm-1 | 120.9 | 165.7 | -44.8 | ||||||||
eV | -403.411 | 0.015 | -403.396 | -408.645 | 0.021 | -408.624 | 5.234 | -0.006 | 5.228 | 0.000 | 408.645 |