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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 | -92.9660942 | -93.4046310 | 0.4385368 | 0.0000000 | 93.4046310 | ||||||
| cm-1 | 3459.8 | 3337.9 | 121.9 | ||||||||
| eV | -2529.736 | 0.429 | -2529.307 | -2541.669 | 0.414 | -2541.255 | 11.933 | 0.015 | 11.948 | 0.000 | 2541.669 |