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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 | -75.9771089 | -76.4200652 | 0.4429562 | 0.0000000 | 76.4200652 | ||||||
| cm-1 | 3941.8 | 4504.8 | -563.0 | ||||||||
| eV | -2067.442 | 0.489 | -2066.954 | -2079.496 | 0.559 | -2078.937 | 12.053 | -0.070 | 11.984 | 0.000 | 2079.496 |