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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 | -14.8215945 | -15.0117533 | 0.1901588 | 0.0000000 | 15.0117533 | ||||||
cm-1 | 122.0 | 160.7 | -38.7 | ||||||||
eV | -403.316 | 0.015 | -403.301 | -408.491 | 0.020 | -408.471 | 5.174 | -0.005 | 5.170 | 0.000 | 408.491 |