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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 | -498.7967081 | -499.1970604 | 0.4003522 | 0.0000000 | 499.1970604 | ||||||
| cm-1 | 7415.4 | 8048.0 | -632.6 | ||||||||
| eV | -13572.949 | 0.919 | -13572.029 | -13583.843 | 0.998 | -13582.845 | 10.894 | -0.078 | 10.816 | 0.000 | 13583.843 |