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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 | -237.4669697 | -237.7716997 | 0.3047299 | 0.0000000 | 237.7716997 | ||||||
cm-1 | 4570.2 | 4121.8 | 448.3 | ||||||||
eV | -6461.805 | 0.567 | -6461.238 | -6470.097 | 0.511 | -6469.586 | 8.292 | 0.056 | 8.348 | 0.000 | 6470.097 |