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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 | -499.1352720 | -499.4555842 | 0.3203122 | 0.0000000 | 499.4555842 | ||||||
cm-1 | 5307.9 | 4789.5 | 518.5 | ||||||||
eV | -13582.161 | 0.658 | -13581.503 | -13590.878 | 0.594 | -13590.284 | 8.716 | 0.064 | 8.780 | 0.000 | 13590.878 |