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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 | -460.3795589 | -460.8443909 | 0.4648320 | 0.0000000 | 460.8443909 | ||||||
| cm-1 | 1307.9 | 1474.9 | -167.0 | ||||||||
| eV | -12527.565 | 0.162 | -12527.403 | -12540.214 | 0.183 | -12540.031 | 12.649 | -0.021 | 12.628 | 0.000 | 12540.214 |