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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 | -14.7127416 | -14.8669250 | 0.1541834 | -14.7101293 | 0.1567958 | ||||||
cm-1 | 116.8 | 152.8 | -35.9 | ||||||||
eV | -400.354 | 0.014 | -400.340 | -404.550 | 0.019 | -404.531 | 4.196 | -0.004 | 4.191 | -400.283 | 4.267 |