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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 | -475.3885613 | -475.7019849 | 0.3134236 | 0.0000000 | 475.7019849 | ||||||
cm-1 | 15862.2 | 16231.0 | -368.8 | ||||||||
eV | -12935.981 | 1.967 | -12934.014 | -12944.509 | 2.012 | -12942.497 | 8.529 | -0.046 | 8.483 | 0.000 | 12944.509 |