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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 | -130.0681025 | -130.4353039 | 0.3672014 | 0.0000000 | 130.4353039 | ||||||
cm-1 | 3064.3 | 3127.1 | -62.7 | ||||||||
eV | -3539.333 | 0.380 | -3538.953 | -3549.325 | 0.388 | -3548.937 | 9.992 | -0.008 | 9.984 | 0.000 | 3549.325 |