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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 | -62.2413470 | -62.6556299 | 0.4142829 | 0.0000000 | 62.6556299 | ||||||
cm-1 | 518.6 | 589.8 | -71.2 | ||||||||
eV | -1693.673 | 0.064 | -1693.609 | -1704.946 | 0.073 | -1704.873 | 11.273 | -0.009 | 11.264 | 0.000 | 1704.946 |