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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -169.4458784 | -169.7894056 | 0.3435272 | 0.0000000 | 169.7894056 | ||||||
cm-1 | 10286.2 | 10839.9 | -553.8 | ||||||||
eV | -4610.857 | 1.275 | -4609.582 | -4620.205 | 1.344 | -4618.861 | 9.348 | -0.069 | 9.279 | 0.000 | 4620.205 |