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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 | -895.1989520 | -895.5490828 | 0.3501307 | 0.0000000 | 895.5490828 | ||||||
cm-1 | 3748.1 | 3288.9 | 459.2 | ||||||||
eV | -24359.602 | 0.465 | -24359.138 | -24369.130 | 0.408 | -24368.722 | 9.528 | 0.057 | 9.584 | 0.000 | 24369.130 |