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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 | -129.2981245 | -129.6273197 | 0.3291952 | 0.0000000 | 129.6273197 | ||||||
| cm-1 | 1242.0 | 1319.1 | -77.1 | ||||||||
| eV | -3518.381 | 0.154 | -3518.227 | -3527.339 | 0.164 | -3527.175 | 8.958 | -0.010 | 8.948 | 0.000 | 3527.339 |