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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 | -93.9902587 | -94.3365620 | 0.3463033 | 0.0000000 | 94.3365620 | ||||||
cm-1 | 7685.2 | 8377.3 | -692.0 | ||||||||
eV | -2557.605 | 0.953 | -2556.652 | -2567.028 | 1.039 | -2565.990 | 9.423 | -0.086 | 9.338 | 0.000 | 2567.028 |