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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 | -341.6934423 | -342.0494366 | 0.3559943 | 0.0000000 | 342.0494366 | ||||||
cm-1 | 2808.9 | 2789.2 | 19.7 | ||||||||
eV | -9297.951 | 0.348 | -9297.603 | -9307.639 | 0.346 | -9307.293 | 9.687 | 0.002 | 9.690 | 0.000 | 9307.639 |