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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 | -3.2697360 | -3.6093484 | 0.3396124 | 0.0000000 | 3.6093484 | ||||||
cm-1 | 2744.9 | 3724.2 | -979.3 | ||||||||
eV | -88.974 | 0.340 | -88.634 | -98.215 | 0.462 | -97.754 | 9.241 | -0.121 | 9.120 | 0.000 | 98.215 |