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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 | -895.2204468 | -895.5880127 | 0.3675659 | 0.0000000 | 895.5880127 | ||||||
cm-1 | 3603.5 | 3150.1 | 453.4 | ||||||||
eV | -24360.187 | 0.447 | -24359.740 | -24370.189 | 0.391 | -24369.799 | 10.002 | 0.056 | 10.058 | 0.000 | 24370.189 |