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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 | -129.9767458 | -130.3395784 | 0.3628327 | 0.0000000 | 130.3395784 | ||||||
cm-1 | 2903.2 | 2951.0 | -47.8 | ||||||||
eV | -3536.847 | 0.360 | -3536.487 | -3546.720 | 0.366 | -3546.354 | 9.873 | -0.006 | 9.867 | 0.000 | 3546.720 |