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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 | -440.7455436 | -441.1052255 | 0.3596819 | 0.0000000 | 441.1052255 | ||||||
| cm-1 | 484.3 | 393.2 | 91.2 | ||||||||
| eV | -11993.296 | 0.060 | -11993.236 | -12003.084 | 0.049 | -12003.035 | 9.787 | 0.011 | 9.799 | 0.000 | 12003.084 |