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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 | -622.6414399 | -623.1112097 | 0.4697698 | 0.0000000 | 623.1112097 | ||||||
| cm-1 | 3198.3 | 2568.5 | 629.8 | ||||||||
| eV | -16942.935 | 0.397 | -16942.539 | -16955.718 | 0.318 | -16955.400 | 12.783 | 0.078 | 12.861 | 0.000 | 16955.718 |