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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 | -791.2514849 | -791.5834151 | 0.3319302 | 0.0000000 | 791.5834151 | ||||||
| cm-1 | 399.7 | 355.2 | 44.4 | ||||||||
| eV | -21531.048 | 0.050 | -21530.998 | -21540.080 | 0.044 | -21540.036 | 9.032 | 0.006 | 9.038 | 0.000 | 21540.080 |