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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 | -187.5359496 | -187.8509178 | 0.3149683 | 0.0000000 | 187.8509178 | ||||||
| cm-1 | 7041.2 | 6268.5 | 772.8 | ||||||||
| eV | -5103.113 | 0.873 | -5102.240 | -5111.683 | 0.777 | -5110.906 | 8.571 | 0.096 | 8.667 | 0.000 | 5111.683 |