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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 | -2440.3401837 | -2440.7359182 | 0.3957345 | 0.0000000 | 2440.7359182 | ||||||
| cm-1 | 536.2 | 495.7 | 40.5 | ||||||||
| eV | -66405.033 | 0.066 | -66404.967 | -66415.802 | 0.061 | -66415.741 | 10.768 | 0.005 | 10.774 | 0.000 | 66415.802 |