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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 | -399.9185352 | -400.1452197 | 0.2266845 | 0.0000000 | 400.1452197 | ||||||
cm-1 | 97.6 | 34.9 | 62.6 | ||||||||
eV | -10882.337 | 0.012 | -10882.325 | -10888.505 | 0.004 | -10888.501 | 6.168 | 0.008 | 6.176 | 0.000 | 10888.505 |