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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 | -290.3590873 | -290.6374402 | 0.2783528 | 0.0000000 | 290.6374402 | ||||||
cm-1 | 4654.9 | 4460.9 | 194.0 | ||||||||
eV | -7901.073 | 0.577 | -7900.495 | -7908.647 | 0.553 | -7908.094 | 7.574 | 0.024 | 7.598 | 0.000 | 7908.647 |