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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 | -79.3902441 | -79.8127394 | 0.4224953 | 0.0000000 | 79.8127394 | ||||||
| cm-1 | 13583.8 | 15969.4 | -2385.6 | ||||||||
| eV | -2160.318 | 1.684 | -2158.634 | -2171.815 | 1.980 | -2169.835 | 11.497 | -0.296 | 11.201 | 0.000 | 2171.815 |