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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 | -831.1813654 | -831.5669367 | 0.3855713 | 0.0000000 | 831.5669367 | ||||||
cm-1 | 181.7 | 164.0 | 17.7 | ||||||||
eV | -22617.595 | 0.023 | -22617.573 | -22628.087 | 0.020 | -22628.067 | 10.492 | 0.002 | 10.494 | 0.000 | 22628.087 |