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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 | -130.0109422 | -130.3692517 | 0.3583095 | 0.0000000 | 130.3692517 | ||||||
cm-1 | 2859.2 | 2881.3 | -22.1 | ||||||||
eV | -3537.778 | 0.354 | -3537.423 | -3547.528 | 0.357 | -3547.171 | 9.750 | -0.003 | 9.747 | 0.000 | 3547.528 |