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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 | -130.0417922 | -130.4170954 | 0.3753031 | 0.0000000 | 130.4170954 | ||||||
cm-1 | 2848.5 | 2799.1 | 49.4 | ||||||||
eV | -3538.617 | 0.353 | -3538.264 | -3548.830 | 0.347 | -3548.483 | 10.213 | 0.006 | 10.219 | 0.000 | 3548.830 |