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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 | -2969.8218498 | -2970.1526639 | 0.3308141 | 0.0000000 | 2970.1526639 | ||||||
| cm-1 | 236.0 | 207.9 | 28.1 | ||||||||
| eV | -80812.962 | 0.029 | -80812.933 | -80821.964 | 0.026 | -80821.938 | 9.002 | 0.003 | 9.005 | 0.000 | 80821.964 |