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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 | -957.1547089 | -957.4683469 | 0.3136380 | 0.0000000 | 957.4683469 | ||||||
cm-1 | 3660.8 | 3281.0 | 379.8 | ||||||||
eV | -26045.504 | 0.454 | -26045.050 | -26054.039 | 0.407 | -26053.632 | 8.535 | 0.047 | 8.582 | 0.000 | 26054.039 |