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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 | -460.4133114 | -460.8795131 | 0.4662017 | 0.0000000 | 460.8795131 | ||||||
| cm-1 | 1262.4 | 1434.0 | -171.6 | ||||||||
| eV | -12528.483 | 0.157 | -12528.327 | -12541.169 | 0.178 | -12540.992 | 12.686 | -0.021 | 12.665 | 0.000 | 12541.169 |