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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 | -138.4674561 | -138.7818666 | 0.3144104 | 0.0000000 | 138.7818666 | ||||||
cm-1 | 5755.7 | 5272.9 | 482.8 | ||||||||
eV | -3767.891 | 0.714 | -3767.177 | -3776.447 | 0.654 | -3775.793 | 8.556 | 0.060 | 8.615 | 0.000 | 3776.447 |