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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 | -323.5623957 | -323.7348330 | 0.1724373 | 0.0000000 | 323.7348330 | ||||||
cm-1 | 59.1 | 75.6 | -16.5 | ||||||||
eV | -8804.581 | 0.007 | -8804.573 | -8809.273 | 0.009 | -8809.263 | 4.692 | -0.002 | 4.690 | 0.000 | 8809.273 |