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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 | -161.5733921 | -161.9136545 | 0.3402623 | 0.0000000 | 161.9136545 | ||||||
| cm-1 | 1046.2 | 1614.1 | -567.9 | ||||||||
| eV | -4396.636 | 0.130 | -4396.506 | -4405.895 | 0.200 | -4405.694 | 9.259 | -0.070 | 9.189 | 0.000 | 4405.895 |