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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 | -22.0484838 | -22.1888554 | 0.1403716 | 0.0000000 | 22.1888554 | ||||||
cm-1 | 355.3 | 318.2 | 37.1 | ||||||||
eV | -599.970 | 0.044 | -599.926 | -603.789 | 0.039 | -603.750 | 3.820 | 0.005 | 3.824 | 0.000 | 603.789 |