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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 | -129.5026342 | -129.8402901 | 0.3376558 | -129.4928320 | 0.3474581 | ||||||
cm-1 | 2852.6 | 3167.2 | -314.6 | ||||||||
eV | -3523.946 | 0.354 | -3523.592 | -3533.134 | 0.393 | -3532.741 | 9.188 | -0.039 | 9.149 | -3523.679 | 9.455 |