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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 | -341.5065472 | -341.8495995 | 0.3430523 | -341.5064730 | 0.3431265 | ||||||
cm-1 | 2978.4 | 2881.9 | 96.6 | ||||||||
eV | -9292.866 | 0.369 | -9292.496 | -9302.201 | 0.357 | -9301.843 | 9.335 | 0.012 | 9.347 | -9292.864 | 9.337 |