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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 | -242.0445721 | -242.4149196 | 0.3703476 | 0.0000000 | 242.4149196 | ||||||
cm-1 | 2799.0 | 3920.8 | -1121.8 | ||||||||
eV | -6586.368 | 0.347 | -6586.021 | -6596.445 | 0.486 | -6595.959 | 10.078 | -0.139 | 9.939 | 0.000 | 6596.445 |