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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 | -130.1225473 | -130.4916776 | 0.3691303 | 0.0000000 | 130.4916776 | ||||||
cm-1 | 3027.0 | 3107.2 | -80.2 | ||||||||
eV | -3540.815 | 0.375 | -3540.439 | -3550.859 | 0.385 | -3550.474 | 10.045 | -0.010 | 10.035 | 0.000 | 3550.859 |