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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 | -609.0976419 | -609.4969820 | 0.3993402 | 0.0000000 | 609.4969820 | ||||||
| cm-1 | 965.3 | 1535.9 | -570.6 | ||||||||
| eV | -16574.390 | 0.120 | -16574.270 | -16585.256 | 0.190 | -16585.066 | 10.867 | -0.071 | 10.796 | 0.000 | 16585.256 |