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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 | -138.7022098 | -139.0250210 | 0.3228113 | 0.0000000 | 139.0250210 | ||||||
cm-1 | 5998.9 | 5504.9 | 494.0 | ||||||||
eV | -3774.279 | 0.744 | -3773.535 | -3783.063 | 0.683 | -3782.381 | 8.784 | 0.061 | 8.845 | 0.000 | 3783.063 |