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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 | -128.9030990 | -129.2645107 | 0.3614117 | 0.0000000 | 129.2645107 | ||||||
cm-1 | 2810.0 | 2662.2 | 147.7 | ||||||||
eV | -3507.632 | 0.348 | -3507.283 | -3517.466 | 0.330 | -3517.136 | 9.835 | 0.018 | 9.853 | 0.000 | 3517.466 |