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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 | -957.6251096 | -957.9224528 | 0.2973432 | 0.0000000 | 957.9224528 | ||||||
cm-1 | 3712.8 | 3363.3 | 349.5 | ||||||||
eV | -26058.304 | 0.460 | -26057.844 | -26066.396 | 0.417 | -26065.979 | 8.091 | 0.043 | 8.134 | 0.000 | 26066.396 |