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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 | -497.5766198 | -497.9534707 | 0.3768509 | 0.0000000 | 497.9534707 | ||||||
| cm-1 | 475.8 | 390.5 | 85.2 | ||||||||
| eV | -13539.748 | 0.059 | -13539.689 | -13550.003 | 0.048 | -13549.955 | 10.255 | 0.011 | 10.265 | 0.000 | 13550.003 |