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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 | -957.5490997 | -957.8483062 | 0.2992065 | 0.0000000 | 957.8483062 | ||||||
cm-1 | 3737.8 | 3384.0 | 353.8 | ||||||||
eV | -26056.236 | 0.463 | -26055.773 | -26064.378 | 0.420 | -26063.958 | 8.142 | 0.044 | 8.186 | 0.000 | 26064.378 |