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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 | -289.5625261 | -289.8596739 | 0.2971478 | 0.0000000 | 289.8596739 | ||||||
cm-1 | 1016.8 | 966.1 | 50.7 | ||||||||
eV | -7879.397 | 0.126 | -7879.271 | -7887.483 | 0.120 | -7887.363 | 8.086 | 0.006 | 8.092 | 0.000 | 7887.483 |