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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 | -129.9972062 | -130.3676618 | 0.3704556 | 0.0000000 | 130.3676618 | ||||||
cm-1 | 2882.5 | 2928.9 | -46.5 | ||||||||
eV | -3537.404 | 0.357 | -3537.046 | -3547.484 | 0.363 | -3547.121 | 10.081 | -0.006 | 10.075 | 0.000 | 3547.484 |