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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 | -138.3988310 | -138.7142735 | 0.3154425 | 0.0000000 | 138.7142735 | ||||||
cm-1 | 5670.0 | 5191.1 | 478.9 | ||||||||
eV | -3766.024 | 0.703 | -3765.321 | -3774.607 | 0.644 | -3773.964 | 8.584 | 0.059 | 8.643 | 0.000 | 3774.607 |