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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 | -136.9012986 | -137.1645065 | 0.2632079 | 0.0000000 | 137.1645065 | ||||||
cm-1 | 5868.3 | 5797.2 | 71.1 | ||||||||
eV | -3725.274 | 0.728 | -3724.546 | -3732.436 | 0.719 | -3731.717 | 7.162 | 0.009 | 7.171 | 0.000 | 3732.436 |