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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 | -138.6061276 | -138.9315762 | 0.3254486 | 0.0000000 | 138.9315762 | ||||||
cm-1 | 5978.2 | 5473.3 | 504.9 | ||||||||
eV | -3771.665 | 0.741 | -3770.923 | -3780.520 | 0.679 | -3779.842 | 8.856 | 0.063 | 8.919 | 0.000 | 3780.520 |