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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2658.9467786 | -2659.3627436 | 0.4159650 | 0.0000000 | 2659.3627436 | ||||||
| cm-1 | 444.6 | 327.0 | 117.6 | ||||||||
| eV | -72353.621 | 0.055 | -72353.566 | -72364.940 | 0.041 | -72364.900 | 11.319 | 0.015 | 11.334 | 0.000 | 72364.940 |