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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 | -170.3487147 | -170.7297547 | 0.3810400 | 0.0000000 | 170.7297547 | ||||||
cm-1 | 10333.0 | 10685.1 | -352.1 | ||||||||
eV | -4635.424 | 1.281 | -4634.143 | -4645.793 | 1.325 | -4644.468 | 10.369 | -0.044 | 10.325 | 0.000 | 4645.793 |