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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 | -213.0315126 | -213.4750145 | 0.4435018 | 0.0000000 | 213.4750145 | ||||||
| cm-1 | 4207.2 | 4456.2 | -249.0 | ||||||||
| eV | -5796.882 | 0.522 | -5796.361 | -5808.951 | 0.553 | -5808.398 | 12.068 | -0.031 | 12.037 | 0.000 | 5808.951 |