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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 | -829.7900717 | -830.1594414 | 0.3693697 | 0.0000000 | 830.1594414 | ||||||
cm-1 | 1290.6 | 1446.5 | -155.9 | ||||||||
eV | -22579.736 | 0.160 | -22579.576 | -22589.787 | 0.179 | -22589.608 | 10.051 | -0.019 | 10.032 | 0.000 | 22589.787 |