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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 | -2549.6123833 | -2550.0371449 | 0.4247616 | 0.0000000 | 2550.0371449 | ||||||
| cm-1 | 783.9 | 1207.0 | -423.1 | ||||||||
| eV | -69378.481 | 0.097 | -69378.384 | -69390.040 | 0.150 | -69389.890 | 11.558 | -0.052 | 11.506 | 0.000 | 69390.040 |