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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 | -7.7782148 | -8.0651726 | 0.2869578 | 0.0000000 | 8.0651726 | ||||||
cm-1 | 187.8 | 670.1 | -482.3 | ||||||||
eV | -211.656 | 0.023 | -211.633 | -219.465 | 0.083 | -219.381 | 7.809 | -0.060 | 7.749 | 0.000 | 219.465 |