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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 | -2024.3271274 | -2024.7054907 | 0.3783633 | 0.0000000 | 2024.7054907 | ||||||
cm-1 | 358.2 | 317.6 | 40.7 | ||||||||
eV | -55084.743 | 0.044 | -55084.698 | -55095.038 | 0.039 | -55094.999 | 10.296 | 0.005 | 10.301 | 0.000 | 55095.038 |