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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 | -364.3018556 | -364.7200162 | 0.4181606 | -364.3016954 | 0.4183208 | ||||||
cm-1 | 542.5 | 598.0 | -55.5 | ||||||||
eV | -9913.158 | 0.067 | -9913.090 | -9924.536 | 0.074 | -9924.462 | 11.379 | -0.007 | 11.372 | -9913.153 | 11.383 |