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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 | -170.4600327 | -170.8402843 | 0.3802516 | 0.0000000 | 170.8402843 | ||||||
cm-1 | 10370.4 | 10761.4 | -391.0 | ||||||||
eV | -4638.453 | 1.286 | -4637.168 | -4648.801 | 1.334 | -4647.466 | 10.347 | -0.048 | 10.299 | 0.000 | 4648.801 |