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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 | -324.1541619 | -324.3403398 | 0.1861780 | 0.0000000 | 324.3403398 | ||||||
cm-1 | 50.9 | 77.4 | -26.5 | ||||||||
eV | -8820.683 | 0.006 | -8820.677 | -8825.749 | 0.010 | -8825.740 | 5.066 | -0.003 | 5.063 | 0.000 | 8825.749 |