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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 | -130.0046553 | -130.3791901 | 0.3745348 | 0.0000000 | 130.3791901 | ||||||
cm-1 | 4208.7 | 2935.6 | 1273.1 | ||||||||
eV | -3537.607 | 0.522 | -3537.085 | -3547.798 | 0.364 | -3547.434 | 10.192 | 0.158 | 10.349 | 0.000 | 3547.798 |