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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 | -138.7404886 | -139.0768299 | 0.3363413 | 0.0000000 | 139.0768299 | ||||||
cm-1 | 5715.0 | 5194.2 | 520.8 | ||||||||
eV | -3775.321 | 0.709 | -3774.612 | -3784.473 | 0.644 | -3783.829 | 9.152 | 0.065 | 9.217 | 0.000 | 3784.473 |