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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 | -15.1710892 | -15.5613528 | 0.3902636 | 0.0000000 | 15.5613528 | ||||||
cm-1 | 1737.9 | 2825.6 | -1087.6 | ||||||||
eV | -412.826 | 0.215 | -412.611 | -423.446 | 0.350 | -423.096 | 10.620 | -0.135 | 10.485 | 0.000 | 423.446 |