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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 | -895.5884770 | -895.9198969 | 0.3314199 | 0.0000000 | 895.9198969 | ||||||
cm-1 | 3881.0 | 3372.0 | 509.0 | ||||||||
eV | -24370.202 | 0.481 | -24369.721 | -24379.220 | 0.418 | -24378.802 | 9.018 | 0.063 | 9.082 | 0.000 | 24379.220 |