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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 | -403.2899685 | -403.5760946 | 0.2861261 | 0.0000000 | 403.5760946 | ||||||
cm-1 | 155.1 | 267.6 | -112.5 | ||||||||
eV | -10974.078 | 0.019 | -10974.059 | -10981.864 | 0.033 | -10981.831 | 7.786 | -0.014 | 7.772 | 0.000 | 10981.864 |