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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 | -129.9269872 | -130.2985531 | 0.3715659 | 0.0000000 | 130.2985531 | ||||||
cm-1 | 2996.9 | 3019.0 | -22.2 | ||||||||
eV | -3535.493 | 0.372 | -3535.122 | -3545.604 | 0.374 | -3545.230 | 10.111 | -0.003 | 10.108 | 0.000 | 3545.604 |