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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 | -324.0027690 | -324.5355441 | 0.5327751 | 0.0000000 | 324.5355441 | ||||||
cm-1 | 2053.0 | 2595.9 | -542.9 | ||||||||
eV | -8816.564 | 0.255 | -8816.309 | -8831.061 | 0.322 | -8830.739 | 14.498 | -0.067 | 14.430 | 0.000 | 8831.061 |