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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 | -2582.7134550 | -2583.0493653 | 0.3359103 | 0.0000000 | 2583.0493653 | ||||||
cm-1 | 136.1 | 264.2 | -128.1 | ||||||||
eV | -70279.207 | 0.017 | -70279.190 | -70288.348 | 0.033 | -70288.315 | 9.141 | -0.016 | 9.125 | 0.000 | 70288.348 |