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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 | -2233.5456468 | -2233.8878193 | 0.3421725 | 0.0000000 | 2233.8878193 | ||||||
cm-1 | 4850.4 | 4861.7 | -11.3 | ||||||||
eV | -60777.868 | 0.601 | -60777.267 | -60787.179 | 0.603 | -60786.576 | 9.311 | -0.001 | 9.310 | 0.000 | 60787.179 |