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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 | -2673.5014998 | -2673.9296317 | 0.4281318 | 0.0000000 | 2673.9296317 | ||||||
| cm-1 | 385.0 | 330.2 | 54.8 | ||||||||
| eV | -72749.676 | 0.048 | -72749.628 | -72761.326 | 0.041 | -72761.285 | 11.650 | 0.007 | 11.657 | 0.000 | 72761.326 |