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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 | -168.4740665 | -168.8204009 | 0.3463344 | 0.0000000 | 168.8204009 | ||||||
cm-1 | 10406.0 | 10994.5 | -588.5 | ||||||||
eV | -4584.412 | 1.290 | -4583.122 | -4593.837 | 1.363 | -4592.474 | 9.424 | -0.073 | 9.351 | 0.000 | 4593.837 |