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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 | -895.5756405 | -895.9028842 | 0.3272437 | 0.0000000 | 895.9028842 | ||||||
cm-1 | 3822.6 | 3352.2 | 470.4 | ||||||||
eV | -24369.853 | 0.474 | -24369.379 | -24378.757 | 0.416 | -24378.342 | 8.905 | 0.058 | 8.963 | 0.000 | 24378.757 |