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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 | -15.3838463 | -15.7989420 | 0.4150957 | 0.0000000 | 15.7989420 | ||||||
cm-1 | 1635.7 | 2691.0 | -1055.3 | ||||||||
eV | -418.616 | 0.203 | -418.413 | -429.911 | 0.334 | -429.577 | 11.295 | -0.131 | 11.164 | 0.000 | 429.911 |