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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 | -130.0773078 | -130.4521352 | 0.3748274 | 0.0000000 | 130.4521352 | ||||||
cm-1 | 3080.0 | 3196.9 | -116.8 | ||||||||
eV | -3539.584 | 0.382 | -3539.202 | -3549.783 | 0.396 | -3549.387 | 10.200 | -0.014 | 10.185 | 0.000 | 3549.783 |