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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 | -183.7243532 | -184.1919521 | 0.4675990 | 0.0000000 | 184.1919521 | ||||||
cm-1 | 2328.9 | 2329.9 | -1.0 | ||||||||
eV | -4999.394 | 0.289 | -4999.105 | -5012.118 | 0.289 | -5011.829 | 12.724 | -0.000 | 12.724 | 0.000 | 5012.118 |