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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 | -948.1388274 | -948.4093585 | 0.2705311 | 0.0000000 | 948.4093585 | ||||||
cm-1 | 3380.4 | 3269.5 | 110.9 | ||||||||
eV | -25800.170 | 0.419 | -25799.750 | -25807.531 | 0.405 | -25807.126 | 7.362 | 0.014 | 7.375 | 0.000 | 25807.531 |