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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 | -290.4414751 | -290.7279970 | 0.2865219 | 0.0000000 | 290.7279970 | ||||||
cm-1 | 4814.7 | 4635.6 | 179.1 | ||||||||
eV | -7903.314 | 0.597 | -7902.718 | -7911.111 | 0.575 | -7910.536 | 7.797 | 0.022 | 7.819 | 0.000 | 7911.111 |