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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 | -395.0053427 | -395.4575718 | 0.4522291 | 0.0000000 | 395.4575718 | ||||||
cm-1 | 752.9 | 560.0 | 192.9 | ||||||||
eV | -10748.642 | 0.093 | -10748.549 | -10760.948 | 0.069 | -10760.878 | 12.306 | 0.024 | 12.330 | 0.000 | 10760.948 |