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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 | -2831.5811816 | -2831.7438458 | 0.1626642 | 0.0000000 | 2831.7438458 | ||||||
| cm-1 | 261.5 | 222.8 | 38.7 | ||||||||
| eV | -77051.242 | 0.032 | -77051.210 | -77055.669 | 0.028 | -77055.641 | 4.426 | 0.005 | 4.431 | 0.000 | 77055.669 |