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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 | -957.5446728 | -957.8360680 | 0.2913953 | 0.0000000 | 957.8360680 | ||||||
cm-1 | 3771.5 | 3415.7 | 355.8 | ||||||||
eV | -26056.116 | 0.468 | -26055.648 | -26064.045 | 0.423 | -26063.621 | 7.929 | 0.044 | 7.973 | 0.000 | 26064.045 |