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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 | -290.7754242 | -291.0769601 | 0.3015359 | 0.0000000 | 291.0769601 | ||||||
cm-1 | 4613.3 | 4439.8 | 173.6 | ||||||||
eV | -7912.402 | 0.572 | -7911.830 | -7920.607 | 0.550 | -7920.056 | 8.205 | 0.022 | 8.227 | 0.000 | 7920.607 |