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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 | -75.4795907 | -75.8740289 | 0.3944382 | 0.0000000 | 75.8740289 | ||||||
cm-1 | 596.4 | 884.5 | -288.1 | ||||||||
eV | -2053.904 | 0.074 | -2053.830 | -2064.637 | 0.110 | -2064.528 | 10.733 | -0.036 | 10.697 | 0.000 | 2064.637 |