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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 | -92.8086733 | -93.3019035 | 0.4932302 | 0.0000000 | 93.3019035 | ||||||
| cm-1 | 3240.1 | 3594.8 | -354.6 | ||||||||
| eV | -2525.452 | 0.402 | -2525.051 | -2538.874 | 0.446 | -2538.428 | 13.421 | -0.044 | 13.378 | 0.000 | 2538.874 |