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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 | -149.3755777 | -149.7980197 | 0.4224420 | 0.0000000 | 149.7980197 | ||||||
cm-1 | 98.7 | 436.3 | -337.6 | ||||||||
eV | -4064.716 | 0.012 | -4064.704 | -4076.211 | 0.054 | -4076.157 | 11.495 | -0.042 | 11.453 | 0.000 | 4076.211 |