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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 | -896.8919674 | -897.2810916 | 0.3891242 | 0.0000000 | 897.2810916 | ||||||
cm-1 | 3562.7 | 2945.9 | 616.8 | ||||||||
eV | -24405.672 | 0.442 | -24405.230 | -24416.260 | 0.365 | -24415.895 | 10.589 | 0.076 | 10.665 | 0.000 | 24416.260 |