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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 | -184.2742581 | -184.7416564 | 0.4673983 | 0.0000000 | 184.7416564 | ||||||
cm-1 | 1922.4 | 2366.8 | -444.4 | ||||||||
eV | -5014.358 | 0.238 | -5014.119 | -5027.076 | 0.293 | -5026.783 | 12.719 | -0.055 | 12.663 | 0.000 | 5027.076 |