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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 | -5143.0545545 | -5143.4429516 | 0.3883971 | 0.0000000 | 5143.4429516 | ||||||
cm-1 | 200.6 | 176.3 | 24.3 | ||||||||
eV | -139949.632 | 0.025 | -139949.607 | -139960.201 | 0.022 | -139960.179 | 10.569 | 0.003 | 10.572 | 0.000 | 139960.201 |