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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 | -93.5712310 | -93.8140402 | 0.2428092 | 0.0000000 | 93.8140402 | ||||||
cm-1 | 5750.0 | 5709.3 | 40.7 | ||||||||
eV | -2546.203 | 0.713 | -2545.490 | -2552.810 | 0.708 | -2552.102 | 6.607 | 0.005 | 6.612 | 0.000 | 2552.810 |