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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 | -289.6015695 | -289.8909498 | 0.2893802 | 0.0000000 | 289.8909498 | ||||||
cm-1 | 1040.0 | 981.8 | 58.2 | ||||||||
eV | -7880.459 | 0.129 | -7880.331 | -7888.334 | 0.122 | -7888.212 | 7.874 | 0.007 | 7.882 | 0.000 | 7888.334 |