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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 | -2800.6462534 | -2800.9856702 | 0.3394169 | 0.0000000 | 2800.9856702 | ||||||
| cm-1 | 292.2 | 249.1 | 43.1 | ||||||||
| eV | -76209.460 | 0.036 | -76209.424 | -76218.696 | 0.031 | -76218.665 | 9.236 | 0.005 | 9.241 | 0.000 | 76218.696 |