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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 | -340.3749511 | -340.7373247 | 0.3623736 | 0.0000000 | 340.7373247 | ||||||
cm-1 | 2656.6 | 2657.3 | -0.7 | ||||||||
eV | -9262.073 | 0.329 | -9261.744 | -9271.934 | 0.329 | -9271.605 | 9.861 | -0.000 | 9.861 | 0.000 | 9271.934 |