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 | -896.4043248 | -896.7854727 | 0.3811479 | 0.0000000 | 896.7854727 | ||||||
cm-1 | 3665.9 | 3060.4 | 605.6 | ||||||||
eV | -24392.402 | 0.455 | -24391.948 | -24402.774 | 0.379 | -24402.394 | 10.372 | 0.075 | 10.447 | 0.000 | 24402.774 |