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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 | -130.0453208 | -130.4081564 | 0.3628356 | 0.0000000 | 130.4081564 | ||||||
cm-1 | 3040.9 | 3074.6 | -33.8 | ||||||||
eV | -3538.713 | 0.377 | -3538.336 | -3548.586 | 0.381 | -3548.205 | 9.873 | -0.004 | 9.869 | 0.000 | 3548.586 |