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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 | -498.7735903 | -499.1479391 | 0.3743488 | -498.7709576 | 0.3769816 | ||||||
cm-1 | 7447.5 | 7986.9 | -539.4 | ||||||||
eV | -13572.320 | 0.923 | -13571.396 | -13582.506 | 0.990 | -13581.516 | 10.187 | -0.067 | 10.120 | -13572.248 | 10.258 |