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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 | -137.4506977 | -137.7873756 | 0.3366780 | 0.0000000 | 137.7873756 | ||||||
| cm-1 | 857.0 | 637.1 | 219.9 | ||||||||
| eV | -3740.224 | 0.106 | -3740.117 | -3749.385 | 0.079 | -3749.306 | 9.161 | 0.027 | 9.189 | 0.000 | 3749.385 |