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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 | -833.3228146 | -833.6983420 | 0.3755274 | 0.0000000 | 833.6983420 | ||||||
cm-1 | 177.6 | 158.1 | 19.4 | ||||||||
eV | -22675.867 | 0.022 | -22675.845 | -22686.086 | 0.020 | -22686.066 | 10.219 | 0.002 | 10.221 | 0.000 | 22686.086 |