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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 | -78.9872575 | -79.4436795 | 0.4564220 | 0.0000000 | 79.4436795 | ||||||
| cm-1 | 728.4 | 755.8 | -27.4 | ||||||||
| eV | -2149.353 | 0.090 | -2149.262 | -2161.772 | 0.094 | -2161.679 | 12.420 | -0.003 | 12.416 | 0.000 | 2161.772 |