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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 | -138.4041248 | -138.7170441 | 0.3129193 | 0.0000000 | 138.7170441 | ||||||
cm-1 | 5792.9 | 5315.1 | 477.8 | ||||||||
eV | -3766.168 | 0.718 | -3765.450 | -3774.683 | 0.659 | -3774.024 | 8.515 | 0.059 | 8.574 | 0.000 | 3774.683 |