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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 | -130.0638064 | -130.4473719 | 0.3835655 | 0.0000000 | 130.4473719 | ||||||
cm-1 | 2827.4 | 2834.5 | -7.0 | ||||||||
eV | -3539.216 | 0.351 | -3538.866 | -3549.654 | 0.351 | -3549.302 | 10.437 | -0.001 | 10.436 | 0.000 | 3549.654 |