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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 | -673.7535577 | -673.9592002 | 0.2056425 | 0.0000000 | 673.9592002 | ||||||
| cm-1 | 558.1 | 525.0 | 33.1 | ||||||||
| eV | -18333.767 | 0.069 | -18333.697 | -18339.363 | 0.065 | -18339.297 | 5.596 | 0.004 | 5.600 | 0.000 | 18339.363 |