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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 | -130.0973114 | -130.4736289 | 0.3763175 | 0.0000000 | 130.4736289 | ||||||
cm-1 | 2882.4 | 3026.5 | -144.1 | ||||||||
eV | -3540.128 | 0.357 | -3539.771 | -3550.368 | 0.375 | -3549.993 | 10.240 | -0.018 | 10.222 | 0.000 | 3550.368 |