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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 | -153.1420330 | -153.5328850 | 0.3908520 | 0.0000000 | 153.5328850 | ||||||
cm-1 | 13229.7 | 13671.3 | -441.6 | ||||||||
eV | -4167.207 | 1.640 | -4165.566 | -4177.842 | 1.695 | -4176.147 | 10.636 | -0.055 | 10.581 | 0.000 | 4177.842 |