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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 | -184.1991634 | -184.6705971 | 0.4714337 | 0.0000000 | 184.6705971 | ||||||
cm-1 | 1948.7 | 2400.7 | -452.0 | ||||||||
eV | -5012.314 | 0.242 | -5012.073 | -5025.143 | 0.298 | -5024.845 | 12.828 | -0.056 | 12.772 | 0.000 | 5025.143 |