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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 | -243.3532604 | -243.7339661 | 0.3807056 | 0.0000000 | 243.7339661 | ||||||
cm-1 | 2944.5 | 3953.8 | -1009.2 | ||||||||
eV | -6621.979 | 0.365 | -6621.614 | -6632.339 | 0.490 | -6631.848 | 10.360 | -0.125 | 10.234 | 0.000 | 6632.339 |