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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 | -130.0929355 | -130.4690361 | 0.3761006 | 0.0000000 | 130.4690361 | ||||||
cm-1 | 3035.2 | 3180.0 | -144.8 | ||||||||
eV | -3540.009 | 0.376 | -3539.632 | -3550.243 | 0.394 | -3549.849 | 10.234 | -0.018 | 10.216 | 0.000 | 3550.243 |