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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 | -639.9719201 | -640.3235183 | 0.3515982 | 0.0000000 | 640.3235183 | ||||||
cm-1 | 311.6 | 298.3 | 13.3 | ||||||||
eV | -17414.522 | 0.039 | -17414.483 | -17424.089 | 0.037 | -17424.052 | 9.567 | 0.002 | 9.569 | 0.000 | 17424.089 |