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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 | -14.8284992 | -15.0147863 | 0.1862871 | 0.0000000 | 15.0147863 | ||||||
cm-1 | 205.1 | 145.7 | 59.3 | ||||||||
eV | -403.504 | 0.025 | -403.479 | -408.573 | 0.018 | -408.555 | 5.069 | 0.007 | 5.076 | 0.000 | 408.573 |