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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 | -377.0345439 | -377.4268518 | 0.3923080 | 0.0000000 | 377.4268518 | ||||||
cm-1 | 523.6 | 609.8 | -86.2 | ||||||||
eV | -10259.632 | 0.065 | -10259.567 | -10270.307 | 0.076 | -10270.231 | 10.675 | -0.011 | 10.665 | 0.000 | 10270.307 |