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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 | -342.0334664 | -342.4009454 | 0.3674790 | 0.0000000 | 342.4009454 | ||||||
cm-1 | 2826.4 | 2827.8 | -1.5 | ||||||||
eV | -9307.204 | 0.350 | -9306.854 | -9317.204 | 0.351 | -9316.853 | 10.000 | -0.000 | 9.999 | 0.000 | 9317.204 |