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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 | -477.5893352 | -477.9035384 | 0.3142032 | 0.0000000 | 477.9035384 | ||||||
| cm-1 | 16404.2 | 16711.3 | -307.1 | ||||||||
| eV | -12995.867 | 2.034 | -12993.833 | -13004.417 | 2.072 | -13002.345 | 8.550 | -0.038 | 8.512 | 0.000 | 13004.417 |