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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 | -5125.8100438 | -5126.1865902 | 0.3765464 | 0.0000000 | 5126.1865902 | ||||||
cm-1 | 141.9 | 136.0 | 5.8 | ||||||||
eV | -139480.385 | 0.018 | -139480.367 | -139490.631 | 0.017 | -139490.614 | 10.246 | 0.001 | 10.247 | 0.000 | 139490.631 |