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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 | -78.8600340 | -79.2706473 | 0.4106134 | 0.0000000 | 79.2706473 | ||||||
| cm-1 | 13821.5 | 16104.2 | -2282.8 | ||||||||
| eV | -2145.891 | 1.714 | -2144.177 | -2157.064 | 1.997 | -2155.067 | 11.173 | -0.283 | 10.890 | 0.000 | 2157.064 |