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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 | -341.5178226 | -341.8604452 | 0.3426226 | 0.0000000 | 341.8604452 | ||||||
cm-1 | 2891.6 | 2839.4 | 52.3 | ||||||||
eV | -9293.173 | 0.359 | -9292.814 | -9302.496 | 0.352 | -9302.144 | 9.323 | 0.006 | 9.330 | 0.000 | 9302.496 |