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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 | -256.7331637 | -257.4633351 | 0.7301714 | 0.0000000 | 257.4633351 | ||||||
| cm-1 | 268.5 | 29.1 | 239.4 | ||||||||
| eV | -6986.065 | 0.033 | -6986.031 | -7005.934 | 0.004 | -7005.930 | 19.869 | 0.030 | 19.899 | 0.000 | 7005.934 |