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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 | -128.7260247 | -129.0871506 | 0.3611259 | 0.0000000 | 129.0871506 | ||||||
cm-1 | 3878.6 | 3370.5 | 508.0 | ||||||||
eV | -3502.813 | 0.481 | -3502.332 | -3512.640 | 0.418 | -3512.222 | 9.827 | 0.063 | 9.890 | 0.000 | 3512.640 |