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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 | -138.4200661 | -138.7433090 | 0.3232429 | 0.0000000 | 138.7433090 | ||||||
cm-1 | 6040.7 | 5564.0 | 476.7 | ||||||||
eV | -3766.602 | 0.749 | -3765.853 | -3775.397 | 0.690 | -3774.708 | 8.796 | 0.059 | 8.855 | 0.000 | 3775.397 |