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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 | -130.0251349 | -130.3894120 | 0.3642771 | 0.0000000 | 130.3894120 | ||||||
cm-1 | 2837.2 | 2852.5 | -15.3 | ||||||||
eV | -3538.164 | 0.352 | -3537.812 | -3548.076 | 0.354 | -3547.723 | 9.912 | -0.002 | 9.911 | 0.000 | 3548.076 |