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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 | -540.6168864 | -540.9396613 | 0.3227749 | 0.0000000 | 540.9396613 | ||||||
cm-1 | 1180.0 | 1001.0 | 179.0 | ||||||||
eV | -14710.934 | 0.146 | -14710.787 | -14719.717 | 0.124 | -14719.593 | 8.783 | 0.022 | 8.805 | 0.000 | 14719.717 |