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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 | -113.9787884 | -114.3672836 | 0.3884952 | 0.0000000 | 114.3672836 | ||||||
cm-1 | 5052.2 | 5609.5 | -557.3 | ||||||||
eV | -3101.521 | 0.626 | -3100.894 | -3112.092 | 0.695 | -3111.397 | 10.571 | -0.069 | 10.502 | 0.000 | 3112.092 |