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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 | -15.2724253 | -15.6815797 | 0.4091544 | 0.0000000 | 15.6815797 | ||||||
cm-1 | 1783.1 | 2863.1 | -1079.9 | ||||||||
eV | -415.584 | 0.221 | -415.363 | -426.717 | 0.355 | -426.363 | 11.134 | -0.134 | 11.000 | 0.000 | 426.717 |