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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 | -398.8716659 | -399.2506190 | 0.3789531 | 0.0000000 | 399.2506190 | ||||||
cm-1 | 3075.8 | 3204.6 | -128.8 | ||||||||
eV | -10853.850 | 0.381 | -10853.469 | -10864.162 | 0.397 | -10863.765 | 10.312 | -0.016 | 10.296 | 0.000 | 10864.162 |