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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 | -15.4076820 | -15.8306758 | 0.4229938 | 0.0000000 | 15.8306758 | ||||||
cm-1 | 1698.7 | 2742.7 | -1044.0 | ||||||||
eV | -419.264 | 0.211 | -419.054 | -430.775 | 0.340 | -430.435 | 11.510 | -0.129 | 11.381 | 0.000 | 430.775 |