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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 | -290.4645489 | -290.7568771 | 0.2923282 | -290.4354331 | 0.3214440 | ||||||
cm-1 | 4745.7 | 4559.1 | 186.5 | ||||||||
eV | -7903.942 | 0.588 | -7903.354 | -7911.897 | 0.565 | -7911.332 | 7.955 | 0.023 | 7.978 | -7903.150 | 8.747 |