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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 | -129.3523879 | -129.7130707 | 0.3606828 | 0.0000000 | 129.7130707 | ||||||
cm-1 | 2588.8 | 2530.5 | 58.3 | ||||||||
eV | -3519.857 | 0.321 | -3519.537 | -3529.672 | 0.314 | -3529.358 | 9.815 | 0.007 | 9.822 | 0.000 | 3529.672 |