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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 | -129.8318725 | -130.1970569 | 0.3651844 | 0.0000000 | 130.1970569 | ||||||
cm-1 | 3717.5 | 3023.6 | 693.9 | ||||||||
eV | -3532.905 | 0.461 | -3532.444 | -3542.842 | 0.375 | -3542.467 | 9.937 | 0.086 | 10.023 | 0.000 | 3542.842 |