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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 | -74.0619413 | -74.3825928 | 0.3206515 | 0.0000000 | 74.3825928 | ||||||
cm-1 | 1496.8 | 1697.3 | -200.4 | ||||||||
eV | -2015.328 | 0.186 | -2015.142 | -2024.053 | 0.210 | -2023.843 | 8.725 | -0.025 | 8.701 | 0.000 | 2024.053 |