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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 | -895.4977024 | -895.8735444 | 0.3758420 | 0.0000000 | 895.8735444 | ||||||
cm-1 | 3632.3 | 3121.2 | 511.1 | ||||||||
eV | -24367.732 | 0.450 | -24367.281 | -24377.959 | 0.387 | -24377.572 | 10.227 | 0.063 | 10.291 | 0.000 | 24377.959 |