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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 | -405.1988863 | -405.4868157 | 0.2879295 | 0.0000000 | 405.4868157 | ||||||
cm-1 | 164.2 | 280.9 | -116.6 | ||||||||
eV | -11026.022 | 0.020 | -11026.002 | -11033.857 | 0.035 | -11033.823 | 7.835 | -0.014 | 7.821 | 0.000 | 11033.857 |