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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 | -14.9511128 | -15.2610422 | 0.3099294 | -14.9509227 | 0.3101195 | ||||||
cm-1 | 1069.1 | 993.5 | 75.6 | ||||||||
eV | -406.840 | 0.133 | -406.708 | -415.274 | 0.123 | -415.151 | 8.434 | 0.009 | 8.443 | -406.835 | 8.439 |