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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 | -534.6324835 | -535.0196854 | 0.3872019 | 0.0000000 | 535.0196854 | ||||||
cm-1 | 508.1 | 411.7 | 96.3 | ||||||||
eV | -14548.090 | 0.063 | -14548.027 | -14558.626 | 0.051 | -14558.575 | 10.536 | 0.012 | 10.548 | 0.000 | 14558.626 |