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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 | -2670.5576685 | -2670.9758279 | 0.4181594 | 0.0000000 | 2670.9758279 | ||||||
| cm-1 | 375.5 | 329.6 | 45.9 | ||||||||
| eV | -72669.570 | 0.047 | -72669.523 | -72680.949 | 0.041 | -72680.908 | 11.379 | 0.006 | 11.384 | 0.000 | 72680.949 |