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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 | -958.4531698 | -958.7608744 | 0.3077046 | 0.0000000 | 958.7608744 | ||||||
cm-1 | 3717.4 | 3328.7 | 388.7 | ||||||||
eV | -26080.837 | 0.461 | -26080.376 | -26089.210 | 0.413 | -26088.797 | 8.373 | 0.048 | 8.421 | 0.000 | 26089.210 |