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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 | -399.0154468 | -399.3965660 | 0.3811193 | 0.0000000 | 399.3965660 | ||||||
cm-1 | 3064.4 | 3188.4 | -123.9 | ||||||||
eV | -10857.762 | 0.380 | -10857.383 | -10868.133 | 0.395 | -10867.738 | 10.371 | -0.015 | 10.355 | 0.000 | 10868.133 |