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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 | -339.7680034 | -340.1196079 | 0.3516045 | -339.7678361 | 0.3517719 | ||||||
cm-1 | 2715.8 | 2672.1 | 43.6 | ||||||||
eV | -9245.558 | 0.337 | -9245.221 | -9255.125 | 0.331 | -9254.794 | 9.568 | 0.005 | 9.573 | -9245.553 | 9.572 |