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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 | -138.9027731 | -139.3551757 | 0.4524025 | 0.0000000 | 139.3551757 | ||||||
| cm-1 | 6946.8 | 8359.0 | -1412.3 | ||||||||
| eV | -3779.737 | 0.861 | -3778.875 | -3792.047 | 1.036 | -3791.011 | 12.310 | -0.175 | 12.135 | 0.000 | 3792.047 |