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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 | -918.8569864 | -919.2701825 | 0.4131961 | 0.0000000 | 919.2701825 | ||||||
cm-1 | 279.6 | 242.4 | 37.2 | ||||||||
eV | -25003.370 | 0.035 | -25003.335 | -25014.614 | 0.030 | -25014.584 | 11.244 | 0.005 | 11.248 | 0.000 | 25014.614 |