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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 | -75.6798324 | -76.1131754 | 0.4333430 | 0.0000000 | 76.1131754 | ||||||
| cm-1 | 3859.4 | 4377.5 | -518.1 | ||||||||
| eV | -2059.353 | 0.479 | -2058.874 | -2071.145 | 0.543 | -2070.602 | 11.792 | -0.064 | 11.728 | 0.000 | 2071.145 |