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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 | -2858.7096922 | -2858.9644311 | 0.2547389 | 0.0000000 | 2858.9644311 | ||||||
| cm-1 | 257.9 | 204.6 | 53.2 | ||||||||
| eV | -77789.447 | 0.032 | -77789.415 | -77796.379 | 0.025 | -77796.353 | 6.932 | 0.007 | 6.938 | 0.000 | 77796.379 |