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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 | -299.0091546 | -299.2936453 | 0.2844906 | 0.0000000 | 299.2936453 | ||||||
cm-1 | 374.5 | 320.8 | 53.6 | ||||||||
eV | -8136.453 | 0.046 | -8136.406 | -8144.194 | 0.040 | -8144.154 | 7.741 | 0.007 | 7.748 | 0.000 | 8144.194 |