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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 | -114.0250097 | -114.4193128 | 0.3943031 | 0.0000000 | 114.4193128 | ||||||
cm-1 | 5278.6 | 5863.5 | -584.8 | ||||||||
eV | -3102.778 | 0.654 | -3102.124 | -3113.508 | 0.727 | -3112.781 | 10.730 | -0.073 | 10.657 | 0.000 | 3113.508 |