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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 | -2549.5788800 | -2549.9845626 | 0.4056826 | 0.0000000 | 2549.9845626 | ||||||
| cm-1 | 813.3 | 1053.3 | -240.1 | ||||||||
| eV | -69377.570 | 0.101 | -69377.469 | -69388.609 | 0.131 | -69388.478 | 11.039 | -0.030 | 11.009 | 0.000 | 69388.609 |