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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 | -15.4074501 | -15.8297386 | 0.4222885 | 0.0000000 | 15.8297386 | ||||||
cm-1 | 1674.3 | 2719.3 | -1045.1 | ||||||||
eV | -419.258 | 0.208 | -419.050 | -430.749 | 0.337 | -430.412 | 11.491 | -0.130 | 11.361 | 0.000 | 430.749 |