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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 | -958.6239958 | -958.9287609 | 0.3047651 | 0.0000000 | 958.9287609 | ||||||
cm-1 | 3630.6 | 3261.8 | 368.7 | ||||||||
eV | -26085.486 | 0.450 | -26085.035 | -26093.779 | 0.404 | -26093.374 | 8.293 | 0.046 | 8.339 | 0.000 | 26093.779 |