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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 | -2860.4218554 | -2860.6923128 | 0.2704574 | 0.0000000 | 2860.6923128 | ||||||
cm-1 | 257.1 | 205.8 | 51.3 | ||||||||
eV | -77836.037 | 0.032 | -77836.005 | -77843.397 | 0.026 | -77843.371 | 7.360 | 0.006 | 7.366 | 0.000 | 77843.397 |