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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 | -395.5871719 | -396.0200246 | 0.4328527 | 0.0000000 | 396.0200246 | ||||||
cm-1 | 636.1 | 648.0 | -11.9 | ||||||||
eV | -10764.474 | 0.079 | -10764.396 | -10776.253 | 0.080 | -10776.173 | 11.779 | -0.001 | 11.777 | 0.000 | 10776.253 |