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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 | -511.0418176 | -511.4687277 | 0.4269102 | 0.0000000 | 511.4687277 | ||||||
| cm-1 | 521.4 | 322.7 | 198.7 | ||||||||
| eV | -13906.155 | 0.065 | -13906.090 | -13917.772 | 0.040 | -13917.732 | 11.617 | 0.025 | 11.641 | 0.000 | 13917.772 |