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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 | -112.1829741 | -112.4761270 | 0.2931528 | 0.0000000 | 112.4761270 | ||||||
| cm-1 | 5244.7 | 5555.8 | -311.0 | ||||||||
| eV | -3052.654 | 0.650 | -3052.004 | -3060.631 | 0.689 | -3059.942 | 7.977 | -0.039 | 7.939 | 0.000 | 3060.631 |