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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 | -323.9821247 | -324.5516738 | 0.5695491 | 0.0000000 | 324.5516738 | ||||||
cm-1 | 2260.1 | 2754.0 | -493.9 | ||||||||
eV | -8816.002 | 0.280 | -8815.722 | -8831.500 | 0.341 | -8831.159 | 15.498 | -0.061 | 15.437 | 0.000 | 8831.500 |