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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 | -610.0684065 | -610.4849366 | 0.4165301 | 0.0000000 | 610.4849366 | ||||||
| cm-1 | 1238.1 | 1043.2 | 194.9 | ||||||||
| eV | -16600.806 | 0.154 | -16600.652 | -16612.140 | 0.129 | -16612.011 | 11.334 | 0.024 | 11.359 | 0.000 | 16612.140 |