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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 | -138.7571592 | -139.0935624 | 0.3364032 | 0.0000000 | 139.0935624 | ||||||
cm-1 | 5690.5 | 5174.8 | 515.7 | ||||||||
eV | -3775.774 | 0.706 | -3775.069 | -3784.928 | 0.642 | -3784.287 | 9.154 | 0.064 | 9.218 | 0.000 | 3784.928 |