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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 | -130.0206698 | -130.3897469 | 0.3690771 | 0.0000000 | 130.3897469 | ||||||
cm-1 | 2902.7 | 2967.9 | -65.2 | ||||||||
eV | -3538.042 | 0.360 | -3537.682 | -3548.085 | 0.368 | -3547.717 | 10.043 | -0.008 | 10.035 | 0.000 | 3548.085 |