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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 | -128.2775578 | -128.5944544 | 0.3168965 | 0.0000000 | 128.5944544 | ||||||
cm-1 | 2506.2 | 2773.3 | -267.1 | ||||||||
eV | -3490.610 | 0.311 | -3490.299 | -3499.233 | 0.344 | -3498.889 | 8.623 | -0.033 | 8.590 | 0.000 | 3499.233 |