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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 | -15.3721876 | -15.7684881 | 0.3963005 | 0.0000000 | 15.7684881 | ||||||
cm-1 | 1664.9 | 2678.9 | -1014.0 | ||||||||
eV | -418.298 | 0.206 | -418.092 | -429.082 | 0.332 | -428.750 | 10.784 | -0.126 | 10.658 | 0.000 | 429.082 |