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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 | -56.8471027 | -57.0223437 | 0.1752410 | 0.0000000 | 57.0223437 | ||||||
cm-1 | 10523.7 | 8928.5 | 1595.2 | ||||||||
eV | -1546.888 | 1.305 | -1545.584 | -1551.657 | 1.107 | -1550.550 | 4.769 | 0.198 | 4.966 | 0.000 | 1551.657 |