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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 | -534.7257729 | -535.1164243 | 0.3906514 | 0.0000000 | 535.1164243 | ||||||
cm-1 | 528.4 | 401.6 | 126.8 | ||||||||
eV | -14550.628 | 0.066 | -14550.563 | -14561.258 | 0.050 | -14561.209 | 10.630 | 0.016 | 10.646 | 0.000 | 14561.258 |