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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 | -75.9588086 | -76.4089539 | 0.4501453 | -75.9545882 | 0.4543656 | ||||||
| cm-1 | 3903.7 | 4462.3 | -558.6 | ||||||||
| eV | -2066.944 | 0.484 | -2066.460 | -2079.193 | 0.553 | -2078.640 | 12.249 | -0.069 | 12.180 | -2066.829 | 12.364 |