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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 | -2831.4728149 | -2831.6196508 | 0.1468359 | 0.0000000 | 2831.6196508 | ||||||
| cm-1 | 290.9 | 251.3 | 39.6 | ||||||||
| eV | -77048.294 | 0.036 | -77048.258 | -77052.289 | 0.031 | -77052.258 | 3.996 | 0.005 | 4.001 | 0.000 | 77052.289 |