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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 | -130.0894389 | -130.4606531 | 0.3712141 | 0.0000000 | 130.4606531 | ||||||
cm-1 | 3102.0 | 3153.5 | -51.5 | ||||||||
eV | -3539.914 | 0.385 | -3539.529 | -3550.015 | 0.391 | -3549.624 | 10.101 | -0.006 | 10.095 | 0.000 | 3550.015 |