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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 | -130.0634743 | -130.4295794 | 0.3661051 | 0.0000000 | 130.4295794 | ||||||
cm-1 | 2885.2 | 2921.7 | -36.5 | ||||||||
eV | -3539.207 | 0.358 | -3538.849 | -3549.169 | 0.362 | -3548.807 | 9.962 | -0.005 | 9.958 | 0.000 | 3549.169 |