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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 | -212.5844301 | -212.9329255 | 0.3484954 | 0.0000000 | 212.9329255 | ||||||
cm-1 | 2379.7 | 1736.6 | 643.1 | ||||||||
eV | -5784.717 | 0.295 | -5784.421 | -5794.200 | 0.215 | -5793.984 | 9.483 | 0.080 | 9.563 | 0.000 | 5794.200 |