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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 | -5142.3006199 | -5142.6856850 | 0.3850651 | 0.0000000 | 5142.6856850 | ||||||
cm-1 | 184.6 | 163.7 | 21.0 | ||||||||
eV | -139929.116 | 0.023 | -139929.093 | -139939.594 | 0.020 | -139939.574 | 10.478 | 0.003 | 10.481 | 0.000 | 139939.594 |