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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 | -957.5459046 | -957.8347435 | 0.2888390 | 0.0000000 | 957.8347435 | ||||||
cm-1 | 3726.0 | 3392.2 | 333.8 | ||||||||
eV | -26056.149 | 0.462 | -26055.687 | -26064.009 | 0.421 | -26063.588 | 7.860 | 0.041 | 7.901 | 0.000 | 26064.009 |