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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 | -551.4326167 | -551.8400602 | 0.4074435 | 0.0000000 | 551.8400602 | ||||||
| cm-1 | 407.0 | 394.2 | 12.8 | ||||||||
| eV | -15005.245 | 0.050 | -15005.194 | -15016.332 | 0.049 | -15016.283 | 11.087 | 0.002 | 11.089 | 0.000 | 15016.332 |