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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 | -2237.2884533 | -2237.6352595 | 0.3468061 | 0.0000000 | 2237.6352595 | ||||||
| cm-1 | 4818.2 | 4855.3 | -37.1 | ||||||||
| eV | -60879.715 | 0.597 | -60879.118 | -60889.152 | 0.602 | -60888.550 | 9.437 | -0.005 | 9.432 | 0.000 | 60889.152 |