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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 | -5144.6863068 | -5145.0744619 | 0.3881551 | 0.0000000 | 5145.0744619 | ||||||
cm-1 | 176.4 | 152.5 | 24.0 | ||||||||
eV | -139994.034 | 0.022 | -139994.012 | -140004.596 | 0.019 | -140004.577 | 10.562 | 0.003 | 10.565 | 0.000 | 140004.596 |