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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 | -112.1913270 | -112.6672219 | 0.4758949 | 0.0000000 | 112.6672219 | ||||||
| cm-1 | 925.1 | 1032.0 | -106.9 | ||||||||
| eV | -3052.881 | 0.115 | -3052.767 | -3065.831 | 0.128 | -3065.703 | 12.950 | -0.013 | 12.937 | 0.000 | 3065.831 |