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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 | -129.8415143 | -130.2018410 | 0.3603267 | 0.0000000 | 130.2018410 | ||||||
cm-1 | 3060.0 | 3120.6 | -60.6 | ||||||||
eV | -3533.167 | 0.379 | -3532.788 | -3542.972 | 0.387 | -3542.585 | 9.805 | -0.008 | 9.797 | 0.000 | 3542.972 |