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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 | -323.5931441 | -323.7693772 | 0.1762331 | 0.0000000 | 323.7693772 | ||||||
cm-1 | 56.5 | 84.2 | -27.7 | ||||||||
eV | -8805.417 | 0.007 | -8805.410 | -8810.213 | 0.010 | -8810.202 | 4.796 | -0.003 | 4.792 | 0.000 | 8810.213 |