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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 | -2658.9051968 | -2659.1499229 | 0.2447261 | 0.0000000 | 2659.1499229 | ||||||
| cm-1 | 238.5 | 298.6 | -60.0 | ||||||||
| eV | -72352.490 | 0.030 | -72352.460 | -72359.149 | 0.037 | -72359.112 | 6.659 | -0.007 | 6.652 | 0.000 | 72359.149 |