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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 | -947.8679010 | -948.1448292 | 0.2769282 | 0.0000000 | 948.1448292 | ||||||
cm-1 | 3843.8 | 3745.3 | 98.5 | ||||||||
eV | -25792.797 | 0.477 | -25792.321 | -25800.333 | 0.464 | -25799.869 | 7.536 | 0.012 | 7.548 | 0.000 | 25800.333 |