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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 | -62.2800469 | -62.6882043 | 0.4081573 | 0.0000000 | 62.6882043 | ||||||
cm-1 | 524.0 | 574.6 | -50.6 | ||||||||
eV | -1694.726 | 0.065 | -1694.661 | -1705.833 | 0.071 | -1705.762 | 11.107 | -0.006 | 11.100 | 0.000 | 1705.833 |