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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 | -623.0201206 | -623.4668674 | 0.4467468 | 0.0000000 | 623.4668674 | ||||||
| cm-1 | 2005.4 | 2449.1 | -443.8 | ||||||||
| eV | -16953.240 | 0.249 | -16952.991 | -16965.396 | 0.304 | -16965.093 | 12.157 | -0.055 | 12.102 | 0.000 | 16965.396 |