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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 | -138.6055925 | -138.9297191 | 0.3241266 | 0.0000000 | 138.9297191 | ||||||
cm-1 | 5700.8 | 5235.3 | 465.5 | ||||||||
eV | -3771.650 | 0.707 | -3770.943 | -3780.470 | 0.649 | -3779.821 | 8.820 | 0.058 | 8.878 | 0.000 | 3780.470 |