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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 | -130.1112621 | -130.4789279 | 0.3676658 | 0.0000000 | 130.4789279 | ||||||
cm-1 | 2874.7 | 2925.5 | -50.9 | ||||||||
eV | -3540.507 | 0.356 | -3540.151 | -3550.512 | 0.363 | -3550.149 | 10.005 | -0.006 | 9.998 | 0.000 | 3550.512 |