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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 | -138.3832059 | -138.6955172 | 0.3123113 | 0.0000000 | 138.6955172 | ||||||
cm-1 | 5760.6 | 5332.2 | 428.4 | ||||||||
eV | -3765.599 | 0.714 | -3764.884 | -3774.097 | 0.661 | -3773.436 | 8.498 | 0.053 | 8.552 | 0.000 | 3774.097 |