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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 | -2670.4903030 | -2670.9149303 | 0.4246272 | 0.0000000 | 2670.9149303 | ||||||
| cm-1 | 378.9 | 324.4 | 54.4 | ||||||||
| eV | -72667.737 | 0.047 | -72667.690 | -72679.291 | 0.040 | -72679.251 | 11.555 | 0.007 | 11.561 | 0.000 | 72679.291 |