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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 | -534.1648784 | -534.5478358 | 0.3829574 | 0.0000000 | 534.5478358 | ||||||
cm-1 | 649.3 | 402.0 | 247.4 | ||||||||
eV | -14535.366 | 0.081 | -14535.285 | -14545.786 | 0.050 | -14545.737 | 10.421 | 0.031 | 10.451 | 0.000 | 14545.786 |