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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 | -290.9494483 | -291.2494921 | 0.3000438 | 0.0000000 | 291.2494921 | ||||||
cm-1 | 4637.0 | 4452.7 | 184.3 | ||||||||
eV | -7917.137 | 0.575 | -7916.562 | -7925.302 | 0.552 | -7924.750 | 8.165 | 0.023 | 8.187 | 0.000 | 7925.302 |