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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 | -323.2467878 | -323.8189621 | 0.5721743 | 0.0000000 | 323.8189621 | ||||||
cm-1 | 2089.8 | 2539.6 | -449.8 | ||||||||
eV | -8795.992 | 0.259 | -8795.733 | -8811.562 | 0.315 | -8811.247 | 15.570 | -0.056 | 15.514 | 0.000 | 8811.562 |