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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 | -957.1560570 | -957.4684959 | 0.3124389 | 0.0000000 | 957.4684959 | ||||||
cm-1 | 3847.5 | 3459.2 | 388.4 | ||||||||
eV | -26045.541 | 0.477 | -26045.064 | -26054.043 | 0.429 | -26053.614 | 8.502 | 0.048 | 8.550 | 0.000 | 26054.043 |