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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 | -138.6830108 | -139.0300652 | 0.3470544 | 0.0000000 | 139.0300652 | ||||||
cm-1 | 5910.0 | 5342.5 | 567.5 | ||||||||
eV | -3773.757 | 0.733 | -3773.024 | -3783.200 | 0.662 | -3782.538 | 9.444 | 0.070 | 9.514 | 0.000 | 3783.200 |