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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 | -629.6062723 | -629.9273167 | 0.3210444 | 0.0000000 | 629.9273167 | ||||||
| cm-1 | 254.5 | 486.5 | -232.0 | ||||||||
| eV | -17132.458 | 0.032 | -17132.426 | -17141.194 | 0.060 | -17141.134 | 8.736 | -0.029 | 8.707 | 0.000 | 17141.194 |