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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 | -114.9616894 | -115.3532948 | 0.3916054 | 0.0000000 | 115.3532948 | ||||||
| cm-1 | 9987.8 | 10882.9 | -895.1 | ||||||||
| eV | -3128.267 | 1.238 | -3127.028 | -3138.923 | 1.349 | -3137.573 | 10.656 | -0.111 | 10.545 | 0.000 | 3138.923 |