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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 | -477.2628044 | -477.5767041 | 0.3138997 | 0.0000000 | 477.5767041 | ||||||
| cm-1 | 16527.8 | 16788.8 | -261.0 | ||||||||
| eV | -12986.981 | 2.049 | -12984.932 | -12995.523 | 2.082 | -12993.441 | 8.542 | -0.032 | 8.509 | 0.000 | 12995.523 |