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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 | -298.8044888 | -299.0842759 | 0.2797871 | -298.8030196 | 0.2812563 | ||||||
cm-1 | 401.0 | 349.6 | 51.3 | ||||||||
eV | -8130.884 | 0.050 | -8130.834 | -8138.497 | 0.043 | -8138.454 | 7.613 | 0.006 | 7.620 | -8130.844 | 7.653 |