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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 | -2647.3414813 | -2647.7201238 | 0.3786425 | 0.0000000 | 2647.7201238 | ||||||
| cm-1 | 359.2 | 355.6 | 3.6 | ||||||||
| eV | -72037.825 | 0.045 | -72037.781 | -72048.129 | 0.044 | -72048.085 | 10.303 | 0.000 | 10.304 | 0.000 | 72048.129 |