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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 | -38.0165447 | -38.4140967 | 0.3975520 | 0.0000000 | 38.4140967 | ||||||
| cm-1 | 1336.3 | 1329.5 | 6.8 | ||||||||
| eV | -1034.483 | 0.166 | -1034.317 | -1045.301 | 0.165 | -1045.136 | 10.818 | 0.001 | 10.819 | 0.000 | 1045.301 |