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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 | -623.4817976 | -623.9498835 | 0.4680859 | 0.0000000 | 623.9498835 | ||||||
cm-1 | 1898.2 | 2606.7 | -708.5 | ||||||||
eV | -16965.803 | 0.235 | -16965.567 | -16978.540 | 0.323 | -16978.217 | 12.737 | -0.088 | 12.649 | 0.000 | 16978.540 |