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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 | -205.2958630 | -205.6871963 | 0.3913332 | 0.0000000 | 205.6871963 | ||||||
cm-1 | 4328.9 | 4180.7 | 148.2 | ||||||||
eV | -5586.385 | 0.537 | -5585.848 | -5597.033 | 0.518 | -5596.515 | 10.649 | 0.018 | 10.667 | 0.000 | 5597.033 |