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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 | -5144.5512723 | -5144.9217054 | 0.3704330 | 0.0000000 | 5144.9217054 | ||||||
cm-1 | 192.6 | 162.0 | 30.6 | ||||||||
eV | -139990.359 | 0.024 | -139990.336 | -140000.439 | 0.020 | -140000.419 | 10.080 | 0.004 | 10.084 | 0.000 | 140000.439 |